N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

C21H22ClN3OS — CID 174634834

IUPACN-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCCCN(C(=O)Cc1ccccc1Cl)c1nnc(-c2ccccc2C)s1
InChIInChI=1S/C21H22ClN3OS/c1-3-4-13-25(19(26)14-16-10-6-8-12-18(16)22)21-24-23-20(27-21)17-11-7-5-9-15(17)2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyVICWIFFERDMPJJ-UHFFFAOYSA-N
MW399.95 g/mol
LogP5.54
Rot. Bonds7

About N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 174634834) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID174634834
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC NameN-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCCCN(C(=O)Cc1ccccc1Cl)c1nnc(-c2ccccc2C)s1
InChIInChI=1S/C21H22ClN3OS/c1-3-4-13-25(19(26)14-16-10-6-8-12-18(16)22)21-24-23-20(27-21)17-11-7-5-9-15(17)2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyVICWIFFERDMPJJ-UHFFFAOYSA-N
XLogP5.54
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230545
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-N-propylacetamide
CID 1444729
[1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate
CID 87317457
N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58390844
2-(2-chlorophenyl)-N-(cyclopropylmethyl)-N-[5-(4-ethenyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 67051692
N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58390915
N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3230629
N-(2-methoxyethyl)-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230573
N-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1444705
N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate
CID 87317118
1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea
CID 4905309
N-butyl-2-methoxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230606

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 174634834) is N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is CCCCN(C(=O)Cc1ccccc1Cl)c1nnc(-c2ccccc2C)s1.
What is the InChIKey of N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is VICWIFFERDMPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-3-4-13-25(19(26)14-16-10-6-8-12-18(16)22)21-24-23-20(27-21)17-11-7-5-9-15(17)2/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 399.95 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 174634834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).