2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C125H138F6N38O7S8 — CID 160938141

IUPAC2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESC=C(Cc1cc(N2CC(F)(F)C2)ccn1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cc(N5CC(F)(F)C5)ccn4)s3)C2)s1.C=C(Cc1cc(N2CC(F)C2)ccn1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cc(N5CC(F)C5)ccn4)s3)C2)s1.C=C(Cc1cc(N2CC(O)C2)ccn1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cc(N5CC(O)C5)ccn4)s3)C2)s1.O=C(Cc1cccc(N2CCC2)c1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cccc(N5CCC5)c4)s3)C2)s1
InChIInChI=1S/C32H36N8O2S2.C31H32F4N10OS2.C31H34F2N10OS2.C31H36N10O3S2/c41-27(18-21-6-1-10-25(16-21)39-12-4-13-39)33-31-37-35-29(43-31)23-8-3-9-24(20-23)30-36-38-32(44-30)34-28(42)19-22-7-2-11-26(17-22)40-14-5-15-40;1-18(9-21-11-23(5-7-36-21)44-14-30(32,33)15-44)38-28-42-40-26(47-28)19-3-2-4-20(10-19)27-41-43-29(48-27)39-25(46)13-22-12-24(6-8-37-22)45-16-31(34,35)17-45;1-18(9-23-11-25(5-7-34-23)42-14-21(32)15-42)36-30-40-38-28(45-30)19-3-2-4-20(10-19)29-39-41-31(46-29)37-27(44)13-24-12-26(6-8-35-24)43-16-22(33)17-43;1-18(9-21-11-23(5-7-32-21)40-14-25(42)15-40)34-30-38-36-28(45-30)19-3-2-4-20(10-19)29-37-39-31(46-29)35-27(44)13-22-12-24(6-8-33-22)41-16-26(43)17-41/h1-2,6-7,10-11,16-17,23-24H,3-5,8-9,12-15,18-20H2,(H,33,37,41)(H,34,38,42);5-8,11-12,19-20H,1-4,9-10,13-17H2,(H,38,42)(H,39,43,46);5-8,11-12,19-22H,1-4,9-10,13-17H2,(H,36,40)(H,37,41,44);5-8,11-12,19-20,25-26,42-43H,1-4,9-10,13-17H2,(H,34,38)(H,35,39,44)/t23-,24-;3*19-,20-/m0000/s1
InChIKeySUDKKOSSYUOZKV-OOOFRBBDSA-N
MW2655.26 g/mol
LogP20.11
Rot. Bonds43

About 2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 160938141) has the molecular formula C125H138F6N38O7S8 and a molecular weight of 2655.26 g/mol. Its IUPAC name is 2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID160938141
Molecular FormulaC125H138F6N38O7S8
Molecular Weight2655.26 g/mol
Exact Mass2652.93
IUPAC Name2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESC=C(Cc1cc(N2CC(F)(F)C2)ccn1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cc(N5CC(F)(F)C5)ccn4)s3)C2)s1.C=C(Cc1cc(N2CC(F)C2)ccn1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cc(N5CC(F)C5)ccn4)s3)C2)s1.C=C(Cc1cc(N2CC(O)C2)ccn1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cc(N5CC(O)C5)ccn4)s3)C2)s1.O=C(Cc1cccc(N2CCC2)c1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cccc(N5CCC5)c4)s3)C2)s1
InChIInChI=1S/C32H36N8O2S2.C31H32F4N10OS2.C31H34F2N10OS2.C31H36N10O3S2/c41-27(18-21-6-1-10-25(16-21)39-12-4-13-39)33-31-37-35-29(43-31)23-8-3-9-24(20-23)30-36-38-32(44-30)34-28(42)19-22-7-2-11-26(17-22)40-14-5-15-40;1-18(9-21-11-23(5-7-36-21)44-14-30(32,33)15-44)38-28-42-40-26(47-28)19-3-2-4-20(10-19)27-41-43-29(48-27)39-25(46)13-22-12-24(6-8-37-22)45-16-31(34,35)17-45;1-18(9-23-11-25(5-7-34-23)42-14-21(32)15-42)36-30-40-38-28(45-30)19-3-2-4-20(10-19)29-39-41-31(46-29)37-27(44)13-24-12-26(6-8-35-24)43-16-22(33)17-43;1-18(9-21-11-23(5-7-32-21)40-14-25(42)15-40)34-30-38-36-28(45-30)19-3-2-4-20(10-19)29-37-39-31(46-29)35-27(44)13-22-12-24(6-8-33-22)41-16-26(43)17-41/h1-2,6-7,10-11,16-17,23-24H,3-5,8-9,12-15,18-20H2,(H,33,37,41)(H,34,38,42);5-8,11-12,19-20H,1-4,9-10,13-17H2,(H,38,42)(H,39,43,46);5-8,11-12,19-22H,1-4,9-10,13-17H2,(H,36,40)(H,37,41,44);5-8,11-12,19-20,25-26,42-43H,1-4,9-10,13-17H2,(H,34,38)(H,35,39,44)/t23-,24-;3*19-,20-/m0000/s1
InChIKeySUDKKOSSYUOZKV-OOOFRBBDSA-N
XLogP20.11
TPSA531.55 Ų
H-Bond Donors10
H-Bond Acceptors48
Rotatable Bonds43
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002655.26
LogP ≤ 520.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1048

Analyze 2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 160938141) is 2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is C=C(Cc1cc(N2CC(F)(F)C2)ccn1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cc(N5CC(F)(F)C5)ccn4)s3)C2)s1.C=C(Cc1cc(N2CC(F)C2)ccn1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cc(N5CC(F)C5)ccn4)s3)C2)s1.C=C(Cc1cc(N2CC(O)C2)ccn1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cc(N5CC(O)C5)ccn4)s3)C2)s1.O=C(Cc1cccc(N2CCC2)c1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cccc(N5CCC5)c4)s3)C2)s1.
What is the InChIKey of 2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is SUDKKOSSYUOZKV-OOOFRBBDSA-N. The full InChI is InChI=1S/C32H36N8O2S2.C31H32F4N10OS2.C31H34F2N10OS2.C31H36N10O3S2/c41-27(18-21-6-1-10-25(16-21)39-12-4-13-39)33-31-37-35-29(43-31)23-8-3-9-24(20-23)30-36-38-32(44-30)34-28(42)19-22-7-2-11-26(17-22)40-14-5-15-40;1-18(9-21-11-23(5-7-36-21)44-14-30(32,33)15-44)38-28-42-40-26(47-28)19-3-2-4-20(10-19)27-41-43-29(48-27)39-25(46)13-22-12-24(6-8-37-22)45-16-31(34,35)17-45;1-18(9-23-11-25(5-7-34-23)42-14-21(32)15-42)36-30-40-38-28(45-30)19-3-2-4-20(10-19)29-39-41-31(46-29)37-27(44)13-24-12-26(6-8-35-24)43-16-22(33)17-43;1-18(9-21-11-23(5-7-32-21)40-14-25(42)15-40)34-30-38-36-28(45-30)19-3-2-4-20(10-19)29-37-39-31(46-29)35-27(44)13-22-12-24(6-8-33-22)41-16-26(43)17-41/h1-2,6-7,10-11,16-17,23-24H,3-5,8-9,12-15,18-20H2,(H,33,37,41)(H,34,38,42);5-8,11-12,19-20H,1-4,9-10,13-17H2,(H,38,42)(H,39,43,46);5-8,11-12,19-22H,1-4,9-10,13-17H2,(H,36,40)(H,37,41,44);5-8,11-12,19-20,25-26,42-43H,1-4,9-10,13-17H2,(H,34,38)(H,35,39,44)/t23-,24-;3*19-,20-/m0000/s1.
What are the key properties of 2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 2655.26 g/mol, XLogP of 20.11, 43 rotatable bonds, 10 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[3-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 160938141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).