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

C28H28N4O3S — CID 3594336

IUPAC2-[(2,2-diphenylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCOc1ccc(-c2nnc(NC(=O)C(NC(=O)C(c3ccccc3)c3ccccc3)C(C)C)s2)cc1
InChIInChI=1S/C28H28N4O3S/c1-18(2)24(26(34)30-28-32-31-27(36-28)21-14-16-22(35-3)17-15-21)29-25(33)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-18,23-24H,1-3H3,(H,29,33)(H,30,32,34)
InChIKeyWULKCWOOZOSNFV-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.13
Rot. Bonds9

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

2-[(2,2-diphenylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (PubChem CID 3594336) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[(2,2-diphenylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(2,2-diphenylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
PubChem CID3594336
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name2-[(2,2-diphenylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCOc1ccc(-c2nnc(NC(=O)C(NC(=O)C(c3ccccc3)c3ccccc3)C(C)C)s2)cc1
InChIInChI=1S/C28H28N4O3S/c1-18(2)24(26(34)30-28-32-31-27(36-28)21-14-16-22(35-3)17-15-21)29-25(33)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-18,23-24H,1-3H3,(H,29,33)(H,30,32,34)
InChIKeyWULKCWOOZOSNFV-UHFFFAOYSA-N
XLogP5.13
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 4114309
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide
CID 3460408
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4609944
N-[(2S)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclobutanecarboxamide
CID 7283839
4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4077557
4-fluoro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4245395
2,4-dimethoxy-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4133565
2-(4-methoxyphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 134042653
3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide
CID 46121753
2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 42662234
2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 4131385
(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide
CID 7365277

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-diphenylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The IUPAC name of 2-[(2,2-diphenylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (CID 3594336) is 2-[(2,2-diphenylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for 2-[(2,2-diphenylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for 2-[(2,2-diphenylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is COc1ccc(-c2nnc(NC(=O)C(NC(=O)C(c3ccccc3)c3ccccc3)C(C)C)s2)cc1.
What is the InChIKey of 2-[(2,2-diphenylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The InChIKey is WULKCWOOZOSNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-18(2)24(26(34)30-28-32-31-27(36-28)21-14-16-22(35-3)17-15-21)29-25(33)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-18,23-24H,1-3H3,(H,29,33)(H,30,32,34).
What are the key properties of 2-[(2,2-diphenylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
2-[(2,2-diphenylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide has a molecular weight of 500.62 g/mol, XLogP of 5.13, 9 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-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 3594336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).