2-(2-acetamidophenyl)-N-[5-[(1S,3S)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C21H25N7O2S2 — CID 138481270

IUPAC2-(2-acetamidophenyl)-N-[5-[(1S,3S)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCNc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccccc4NC(C)=O)s3)C2)s1
InChIInChI=1S/C21H25N7O2S2/c1-12(29)23-16-9-4-3-6-13(16)11-17(30)24-21-28-26-19(32-21)15-8-5-7-14(10-15)18-25-27-20(22-2)31-18/h3-4,6,9,14-15H,5,7-8,10-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28,30)/t14-,15-/m0/s1
InChIKeyMWBRBTIQJQGMSE-GJZGRUSLSA-N
MW471.61 g/mol
LogP4.01
Rot. Bonds7

About 2-(2-acetamidophenyl)-N-[5-[(1S,3S)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(2-acetamidophenyl)-N-[5-[(1S,3S)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 138481270) has the molecular formula C21H25N7O2S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-(2-acetamidophenyl)-N-[5-[(1S,3S)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-acetamidophenyl)-N-[5-[(1S,3S)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID138481270
Molecular FormulaC21H25N7O2S2
Molecular Weight471.61 g/mol
Exact Mass471.15
IUPAC Name2-(2-acetamidophenyl)-N-[5-[(1S,3S)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCNc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccccc4NC(C)=O)s3)C2)s1
InChIInChI=1S/C21H25N7O2S2/c1-12(29)23-16-9-4-3-6-13(16)11-17(30)24-21-28-26-19(32-21)15-8-5-7-14(10-15)18-25-27-20(22-2)31-18/h3-4,6,9,14-15H,5,7-8,10-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28,30)/t14-,15-/m0/s1
InChIKeyMWBRBTIQJQGMSE-GJZGRUSLSA-N
XLogP4.01
TPSA121.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2-aminophenyl)-N-[5-[(1R,3R)-3-[5-[[2-(2-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163237
N-[5-[3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-methyl-2-[(Z)-prop-1-enyl]phenyl]acetamide
CID 144630729
2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163300
2-(2-nitrophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(2-nitrophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163241
N-[5-[3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123932745
2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118444073
N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)acetamide
CID 52899109
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
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-[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-pyridin-2-yl-N-[5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163298
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidophenyl)-N-[5-[(1S,3S)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(2-acetamidophenyl)-N-[5-[(1S,3S)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 138481270) is 2-(2-acetamidophenyl)-N-[5-[(1S,3S)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2-acetamidophenyl)-N-[5-[(1S,3S)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(2-acetamidophenyl)-N-[5-[(1S,3S)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is CNc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccccc4NC(C)=O)s3)C2)s1.
What is the InChIKey of 2-(2-acetamidophenyl)-N-[5-[(1S,3S)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is MWBRBTIQJQGMSE-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H25N7O2S2/c1-12(29)23-16-9-4-3-6-13(16)11-17(30)24-21-28-26-19(32-21)15-8-5-7-14(10-15)18-25-27-20(22-2)31-18/h3-4,6,9,14-15H,5,7-8,10-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28,30)/t14-,15-/m0/s1.
What are the key properties of 2-(2-acetamidophenyl)-N-[5-[(1S,3S)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(2-acetamidophenyl)-N-[5-[(1S,3S)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 471.61 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidophenyl)-N-[5-[(1S,3S)-3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 138481270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).