N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate

C71H74BrF8N21O8S4 — CID 161215732

IUPACN-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate
SMILESCC(=O)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccc(N5CC(F)(F)C5)cn4)s3)C2)s1.COC(=O)Cc1ccc(Br)cn1.COC(=O)Cc1ccc(N2CC(F)(F)C2)cn1.O=C(Cc1ccc(N2CC(F)(F)C2)cn1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccc(N5CC(F)(F)C5)cn4)s3)C2)s1
InChIInChI=1S/C30H30F4N10O2S2.C22H24F2N8O2S2.C11H12F2N2O2.C8H8BrNO2/c31-29(32)13-43(14-29)21-6-4-19(35-11-21)9-23(45)37-27-41-39-25(47-27)17-2-1-3-18(8-17)26-40-42-28(48-26)38-24(46)10-20-5-7-22(12-36-20)44-15-30(33,34)16-44;1-12(33)26-20-30-28-18(35-20)13-3-2-4-14(7-13)19-29-31-21(36-19)27-17(34)8-15-5-6-16(9-25-15)32-10-22(23,24)11-32;1-17-10(16)4-8-2-3-9(5-14-8)15-6-11(12,13)7-15;1-12-8(11)4-7-3-2-6(9)5-10-7/h4-7,11-12,17-18H,1-3,8-10,13-16H2,(H,37,41,45)(H,38,42,46);5-6,9,13-14H,2-4,7-8,10-11H2,1H3,(H,26,30,33)(H,27,31,34);2-3,5H,4,6-7H2,1H3;2-3,5H,4H2,1H3/t17-,18-;13-,14-;;/m00../s1
InChIKeyUWVLEYNZTPBZJV-XMHRYIQHSA-N
MW1709.67 g/mol
LogP11.53
Rot. Bonds22

About N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate

N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate (PubChem CID 161215732) has the molecular formula C71H74BrF8N21O8S4 and a molecular weight of 1709.67 g/mol. Its IUPAC name is N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate.

Molecular Properties

Compound NameN-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate
PubChem CID161215732
Molecular FormulaC71H74BrF8N21O8S4
Molecular Weight1709.67 g/mol
Exact Mass1707.40
IUPAC NameN-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate
SMILESCC(=O)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccc(N5CC(F)(F)C5)cn4)s3)C2)s1.COC(=O)Cc1ccc(Br)cn1.COC(=O)Cc1ccc(N2CC(F)(F)C2)cn1.O=C(Cc1ccc(N2CC(F)(F)C2)cn1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccc(N5CC(F)(F)C5)cn4)s3)C2)s1
InChIInChI=1S/C30H30F4N10O2S2.C22H24F2N8O2S2.C11H12F2N2O2.C8H8BrNO2/c31-29(32)13-43(14-29)21-6-4-19(35-11-21)9-23(45)37-27-41-39-25(47-27)17-2-1-3-18(8-17)26-40-42-28(48-26)38-24(46)10-20-5-7-22(12-36-20)44-15-30(33,34)16-44;1-12(33)26-20-30-28-18(35-20)13-3-2-4-14(7-13)19-29-31-21(36-19)27-17(34)8-15-5-6-16(9-25-15)32-10-22(23,24)11-32;1-17-10(16)4-8-2-3-9(5-14-8)15-6-11(12,13)7-15;1-12-8(11)4-7-3-2-6(9)5-10-7/h4-7,11-12,17-18H,1-3,8-10,13-16H2,(H,37,41,45)(H,38,42,46);5-6,9,13-14H,2-4,7-8,10-11H2,1H3,(H,26,30,33)(H,27,31,34);2-3,5H,4,6-7H2,1H3;2-3,5H,4H2,1H3/t17-,18-;13-,14-;;/m00../s1
InChIKeyUWVLEYNZTPBZJV-XMHRYIQHSA-N
XLogP11.53
TPSA349.53 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001709.67
LogP ≤ 511.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Analyze N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate?
The IUPAC name of N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate (CID 161215732) is N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate.
What is the SMILES notation for N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate?
The canonical SMILES for N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate is CC(=O)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccc(N5CC(F)(F)C5)cn4)s3)C2)s1.COC(=O)Cc1ccc(Br)cn1.COC(=O)Cc1ccc(N2CC(F)(F)C2)cn1.O=C(Cc1ccc(N2CC(F)(F)C2)cn1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccc(N5CC(F)(F)C5)cn4)s3)C2)s1.
What is the InChIKey of N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate?
The InChIKey is UWVLEYNZTPBZJV-XMHRYIQHSA-N. The full InChI is InChI=1S/C30H30F4N10O2S2.C22H24F2N8O2S2.C11H12F2N2O2.C8H8BrNO2/c31-29(32)13-43(14-29)21-6-4-19(35-11-21)9-23(45)37-27-41-39-25(47-27)17-2-1-3-18(8-17)26-40-42-28(48-26)38-24(46)10-20-5-7-22(12-36-20)44-15-30(33,34)16-44;1-12(33)26-20-30-28-18(35-20)13-3-2-4-14(7-13)19-29-31-21(36-19)27-17(34)8-15-5-6-16(9-25-15)32-10-22(23,24)11-32;1-17-10(16)4-8-2-3-9(5-14-8)15-6-11(12,13)7-15;1-12-8(11)4-7-3-2-6(9)5-10-7/h4-7,11-12,17-18H,1-3,8-10,13-16H2,(H,37,41,45)(H,38,42,46);5-6,9,13-14H,2-4,7-8,10-11H2,1H3,(H,26,30,33)(H,27,31,34);2-3,5H,4,6-7H2,1H3;2-3,5H,4H2,1H3/t17-,18-;13-,14-;;/m00../s1.
What are the key properties of N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate?
N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate has a molecular weight of 1709.67 g/mol, XLogP of 11.53, 22 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetamide;2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(5-bromo-2-pyridinyl)acetate;methyl 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetate is sourced from PubChem (CID 161215732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).