2-[(4-oxo-4-phenylbutanoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

C25H20N4O3S — CID 45009774

IUPAC2-[(4-oxo-4-phenylbutanoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(CCC(=O)c1ccccc1)Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C25H20N4O3S/c30-21(17-9-3-1-4-10-17)15-16-22(31)26-20-14-8-7-13-19(20)23(32)27-25-29-28-24(33-25)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,26,31)(H,27,29,32)
InChIKeyWWQCVISRVSFSCK-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.06
Rot. Bonds8

About 2-[(4-oxo-4-phenylbutanoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

2-[(4-oxo-4-phenylbutanoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 45009774) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[(4-oxo-4-phenylbutanoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-[(4-oxo-4-phenylbutanoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID45009774
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name2-[(4-oxo-4-phenylbutanoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(CCC(=O)c1ccccc1)Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C25H20N4O3S/c30-21(17-9-3-1-4-10-17)15-16-22(31)26-20-14-8-7-13-19(20)23(32)27-25-29-28-24(33-25)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,26,31)(H,27,29,32)
InChIKeyWWQCVISRVSFSCK-UHFFFAOYSA-N
XLogP5.06
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methoxybenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45022028
2-[(4-methoxybenzoyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 45021560
N-[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzamide
CID 19256575
2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45006642
5-chloro-2-methoxy-N-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 45013631
3-(dimethylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19256762
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydro-2-benzofuran-4-carboxamide
CID 167755198
4-(4-ethylphenyl)-4-oxo-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 56503193
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 82176843
3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 35567569
3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 12669831
3,5-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991309

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-4-phenylbutanoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-[(4-oxo-4-phenylbutanoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (CID 45009774) is 2-[(4-oxo-4-phenylbutanoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-[(4-oxo-4-phenylbutanoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-[(4-oxo-4-phenylbutanoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is O=C(CCC(=O)c1ccccc1)Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-[(4-oxo-4-phenylbutanoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is WWQCVISRVSFSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c30-21(17-9-3-1-4-10-17)15-16-22(31)26-20-14-8-7-13-19(20)23(32)27-25-29-28-24(33-25)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,26,31)(H,27,29,32).
What are the key properties of 2-[(4-oxo-4-phenylbutanoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
2-[(4-oxo-4-phenylbutanoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 456.53 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-4-phenylbutanoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 45009774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).