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

C21H23N3OS — CID 3230545

IUPACN-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCN(C(=O)c1ccc(C)cc1)c1nnc(-c2ccccc2C)s1
InChIInChI=1S/C21H23N3OS/c1-4-5-14-24(20(25)17-12-10-15(2)11-13-17)21-23-22-19(26-21)18-9-7-6-8-16(18)3/h6-13H,4-5,14H2,1-3H3
InChIKeyBRQNMYKPYHJFOI-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.27
Rot. Bonds6

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

N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3230545) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID3230545
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC NameN-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCN(C(=O)c1ccc(C)cc1)c1nnc(-c2ccccc2C)s1
InChIInChI=1S/C21H23N3OS/c1-4-5-14-24(20(25)17-12-10-15(2)11-13-17)21-23-22-19(26-21)18-9-7-6-8-16(18)3/h6-13H,4-5,14H2,1-3H3
InChIKeyBRQNMYKPYHJFOI-UHFFFAOYSA-N
XLogP5.27
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyethyl)-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230573
N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 174634834
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-N-propylacetamide
CID 1444729
N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58390901
N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3212745
N-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 3212807
N-ethyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 1451553
N-butyl-2-methoxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230606
N-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1444705
2-methoxy-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)benzamide
CID 1444764
4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3216733
3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylbenzamide
CID 1444773

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 3230545) is N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCCN(C(=O)c1ccc(C)cc1)c1nnc(-c2ccccc2C)s1.
What is the InChIKey of N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is BRQNMYKPYHJFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-4-5-14-24(20(25)17-12-10-15(2)11-13-17)21-23-22-19(26-21)18-9-7-6-8-16(18)3/h6-13H,4-5,14H2,1-3H3.
What are the key properties of N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 365.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3230545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).