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

C32H28N4O3S — CID 42662234

IUPAC2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESCOc1cccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)C(c3ccccc3)c3ccccc3)s2)c1
InChIInChI=1S/C32H28N4O3S/c1-39-26-19-11-18-25(21-26)31-35-36-32(40-31)34-29(37)27(20-22-12-5-2-6-13-22)33-30(38)28(23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-19,21,27-28H,20H2,1H3,(H,33,38)(H,34,36,37)
InChIKeyLCLPJDUFDGVNGX-UHFFFAOYSA-N
MW548.67 g/mol
LogP5.71
Rot. Bonds10

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

2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 42662234) has the molecular formula C32H28N4O3S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
PubChem CID42662234
Molecular FormulaC32H28N4O3S
Molecular Weight548.67 g/mol
Exact Mass548.19
IUPAC Name2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESCOc1cccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)C(c3ccccc3)c3ccccc3)s2)c1
InChIInChI=1S/C32H28N4O3S/c1-39-26-19-11-18-25(21-26)31-35-36-32(40-31)34-29(37)27(20-22-12-5-2-6-13-22)33-30(38)28(23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-19,21,27-28H,20H2,1H3,(H,33,38)(H,34,36,37)
InChIKeyLCLPJDUFDGVNGX-UHFFFAOYSA-N
XLogP5.71
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide
CID 42662236
4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 98346972
N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide
CID 42662238
N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide
CID 93100254
2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 42758095
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 93100236
(3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide
CID 93100232
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 42662158
N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide
CID 42662228
(2R)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]propanamide
CID 7288486
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 42763267
2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3485822

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The IUPAC name of 2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 42662234) is 2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The canonical SMILES for 2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is COc1cccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)C(c3ccccc3)c3ccccc3)s2)c1.
What is the InChIKey of 2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The InChIKey is LCLPJDUFDGVNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O3S/c1-39-26-19-11-18-25(21-26)31-35-36-32(40-31)34-29(37)27(20-22-12-5-2-6-13-22)33-30(38)28(23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-19,21,27-28H,20H2,1H3,(H,33,38)(H,34,36,37).
What are the key properties of 2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 548.67 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 42662234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).