N-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide

C20H21N3OS — CID 2963228

IUPACN-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide
SMILESCCCC(C)c1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)s1
InChIInChI=1S/C20H21N3OS/c1-3-7-14(2)19-22-23-20(25-19)21-18(24)17-12-10-16(11-13-17)15-8-5-4-6-9-15/h4-6,8-14H,3,7H2,1-2H3,(H,21,23,24)
InChIKeyUFHQXUATEBGUHZ-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.36
Rot. Bonds6

About N-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide

N-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide (PubChem CID 2963228) has the molecular formula C20H21N3OS and a molecular weight of 351.47 g/mol. Its IUPAC name is N-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide.

Molecular Properties

Compound NameN-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide
PubChem CID2963228
Molecular FormulaC20H21N3OS
Molecular Weight351.47 g/mol
Exact Mass351.14
IUPAC NameN-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide
SMILESCCCC(C)c1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)s1
InChIInChI=1S/C20H21N3OS/c1-3-7-14(2)19-22-23-20(25-19)21-18(24)17-12-10-16(11-13-17)15-8-5-4-6-9-15/h4-6,8-14H,3,7H2,1-2H3,(H,21,23,24)
InChIKeyUFHQXUATEBGUHZ-UHFFFAOYSA-N
XLogP5.36
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide
CID 745401
N-[5-[(2R)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 7322531
4-ethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 19225847
N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946235
N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide
CID 71946256
4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2675853
4-chloro-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1327524
4-fluoro-N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4680904
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
4-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32623816
(3R)-5-oxo-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide
CID 7438133
4-(cyanomethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 82179647

Frequently Asked Questions

What is the IUPAC name of N-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide?
The IUPAC name of N-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide (CID 2963228) is N-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide.
What is the SMILES notation for N-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide?
The canonical SMILES for N-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide is CCCC(C)c1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)s1.
What is the InChIKey of N-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide?
The InChIKey is UFHQXUATEBGUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-3-7-14(2)19-22-23-20(25-19)21-18(24)17-12-10-16(11-13-17)15-8-5-4-6-9-15/h4-6,8-14H,3,7H2,1-2H3,(H,21,23,24).
What are the key properties of N-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide?
N-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide has a molecular weight of 351.47 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide is sourced from PubChem (CID 2963228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).