N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide

C31H25ClN4O2S — CID 42662158

IUPACN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
SMILESO=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C(Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H25ClN4O2S/c32-25-18-16-24(17-19-25)30-35-36-31(39-30)34-28(37)26(20-21-10-4-1-5-11-21)33-29(38)27(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,26-27H,20H2,(H,33,38)(H,34,36,37)
InChIKeyLCQYLMFTSWPIKY-UHFFFAOYSA-N
MW553.09 g/mol
LogP6.36
Rot. Bonds9

About N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide (PubChem CID 42662158) has the molecular formula C31H25ClN4O2S and a molecular weight of 553.09 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
PubChem CID42662158
Molecular FormulaC31H25ClN4O2S
Molecular Weight553.09 g/mol
Exact Mass552.14
IUPAC NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
SMILESO=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C(Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H25ClN4O2S/c32-25-18-16-24(17-19-25)30-35-36-31(39-30)34-28(37)26(20-21-10-4-1-5-11-21)33-29(38)27(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,26-27H,20H2,(H,33,38)(H,34,36,37)
InChIKeyLCQYLMFTSWPIKY-UHFFFAOYSA-N
XLogP6.36
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.09
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide
CID 42662179
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 42757519
2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 42662234
2,4-dichloro-N-[(2S)-1-oxo-3-phenyl-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]benzamide
CID 93099916
2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3562395
(2R)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 98430112
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 3964260
N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 98377685
N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide
CID 93099979
N-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide
CID 92952715
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dimethoxybenzamide
CID 3504133
3-chloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42663226

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide (CID 42662158) is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide is O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C(Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide?
The InChIKey is LCQYLMFTSWPIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN4O2S/c32-25-18-16-24(17-19-25)30-35-36-31(39-30)34-28(37)26(20-21-10-4-1-5-11-21)33-29(38)27(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,26-27H,20H2,(H,33,38)(H,34,36,37).
What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide?
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide has a molecular weight of 553.09 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 42662158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).