N-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide

C33H36F4N8O2S2 — CID 144630854

IUPACN-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide
SMILESO=C(Cc1cccc(N(CCF)CCF)c1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cccc(N5CC(F)(F)C5)c4)s3)C2)s1
InChIInChI=1S/C33H36F4N8O2S2/c34-10-12-44(13-11-35)25-8-1-4-21(14-25)16-27(46)38-31-42-40-29(48-31)23-6-3-7-24(18-23)30-41-43-32(49-30)39-28(47)17-22-5-2-9-26(15-22)45-19-33(36,37)20-45/h1-2,4-5,8-9,14-15,23-24H,3,6-7,10-13,16-20H2,(H,38,42,46)(H,39,43,47)/t23-,24-/m0/s1
InChIKeyNWOHPZFARULGKN-ZEQRLZLVSA-N
MW716.83 g/mol
LogP6.39
Rot. Bonds14

About N-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide

N-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide (PubChem CID 144630854) has the molecular formula C33H36F4N8O2S2 and a molecular weight of 716.83 g/mol. Its IUPAC name is N-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide
PubChem CID144630854
Molecular FormulaC33H36F4N8O2S2
Molecular Weight716.83 g/mol
Exact Mass716.23
IUPAC NameN-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide
SMILESO=C(Cc1cccc(N(CCF)CCF)c1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cccc(N5CC(F)(F)C5)c4)s3)C2)s1
InChIInChI=1S/C33H36F4N8O2S2/c34-10-12-44(13-11-35)25-8-1-4-21(14-25)16-27(46)38-31-42-40-29(48-31)23-6-3-7-24(18-23)30-41-43-32(49-30)39-28(47)17-22-5-2-9-26(15-22)45-19-33(36,37)20-45/h1-2,4-5,8-9,14-15,23-24H,3,6-7,10-13,16-20H2,(H,38,42,46)(H,39,43,47)/t23-,24-/m0/s1
InChIKeyNWOHPZFARULGKN-ZEQRLZLVSA-N
XLogP6.39
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.83
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide?
The IUPAC name of N-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide (CID 144630854) is N-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide.
What is the SMILES notation for N-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide?
The canonical SMILES for N-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide is O=C(Cc1cccc(N(CCF)CCF)c1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cccc(N5CC(F)(F)C5)c4)s3)C2)s1.
What is the InChIKey of N-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide?
The InChIKey is NWOHPZFARULGKN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C33H36F4N8O2S2/c34-10-12-44(13-11-35)25-8-1-4-21(14-25)16-27(46)38-31-42-40-29(48-31)23-6-3-7-24(18-23)30-41-43-32(49-30)39-28(47)17-22-5-2-9-26(15-22)45-19-33(36,37)20-45/h1-2,4-5,8-9,14-15,23-24H,3,6-7,10-13,16-20H2,(H,38,42,46)(H,39,43,47)/t23-,24-/m0/s1.
What are the key properties of N-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide?
N-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide has a molecular weight of 716.83 g/mol, XLogP of 6.39, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 144630854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).