2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C36H44N8O2S2 — CID 90163405

IUPAC2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1cccc(C2CCNCC2)c1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cccc(C5CCNCC5)c4)s3)C2)s1
InChIInChI=1S/C36H44N8O2S2/c45-31(20-23-4-1-6-27(18-23)25-10-14-37-15-11-25)39-35-43-41-33(47-35)29-8-3-9-30(22-29)34-42-44-36(48-34)40-32(46)21-24-5-2-7-28(19-24)26-12-16-38-17-13-26/h1-2,4-7,18-19,25-26,29-30,37-38H,3,8-17,20-22H2,(H,39,43,45)(H,40,44,46)/t29-,30-/m0/s1
InChIKeyYSPGEHCCMDIBLC-KYJUHHDHSA-N
MW684.94 g/mol
LogP6.13
Rot. Bonds10

About 2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 90163405) has the molecular formula C36H44N8O2S2 and a molecular weight of 684.94 g/mol. Its IUPAC name is 2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID90163405
Molecular FormulaC36H44N8O2S2
Molecular Weight684.94 g/mol
Exact Mass684.30
IUPAC Name2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1cccc(C2CCNCC2)c1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cccc(C5CCNCC5)c4)s3)C2)s1
InChIInChI=1S/C36H44N8O2S2/c45-31(20-23-4-1-6-27(18-23)25-10-14-37-15-11-25)39-35-43-41-33(47-35)29-8-3-9-30(22-29)34-42-44-36(48-34)40-32(46)21-24-5-2-7-28(19-24)26-12-16-38-17-13-26/h1-2,4-7,18-19,25-26,29-30,37-38H,3,8-17,20-22H2,(H,39,43,45)(H,40,44,46)/t29-,30-/m0/s1
InChIKeyYSPGEHCCMDIBLC-KYJUHHDHSA-N
XLogP6.13
TPSA133.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.94
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[5-[(1S,3S)-3-[5-[[2-(3-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-piperidin-3-ylphenyl)acetamide
CID 135234176
2-(3-chlorophenyl)-N-[5-[3-[5-[[2-(3-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123847431
2-[3-(aminomethyl)phenyl]-N-[5-[3-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123890028
2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90165642
2-[4-(aminomethyl)phenyl]-N-[5-[3-[5-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123984378
2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(3-fluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90186071
2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118444061
N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 86719123
2-pyridin-4-yl-N-[5-[3-[5-[(2-pyridin-4-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123473896
2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123530927
2-phenyl-N-[5-[(3S)-3-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 162572561
2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 163930138

Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 90163405) is 2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cccc(C2CCNCC2)c1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4cccc(C5CCNCC5)c4)s3)C2)s1.
What is the InChIKey of 2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is YSPGEHCCMDIBLC-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H44N8O2S2/c45-31(20-23-4-1-6-27(18-23)25-10-14-37-15-11-25)39-35-43-41-33(47-35)29-8-3-9-30(22-29)34-42-44-36(48-34)40-32(46)21-24-5-2-7-28(19-24)26-12-16-38-17-13-26/h1-2,4-7,18-19,25-26,29-30,37-38H,3,8-17,20-22H2,(H,39,43,45)(H,40,44,46)/t29-,30-/m0/s1.
What are the key properties of 2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 684.94 g/mol, XLogP of 6.13, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 90163405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).