5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

C17H22N4O2S — CID 46327604

IUPAC5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Cc1nnc(C(=O)Nc2ccc(C(=O)NC(C)C)cc2)s1
InChIInChI=1S/C17H22N4O2S/c1-10(2)9-14-20-21-17(24-14)16(23)19-13-7-5-12(6-8-13)15(22)18-11(3)4/h5-8,10-11H,9H2,1-4H3,(H,18,22)(H,19,23)
InChIKeyVQHPECMXPKCLKL-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.13
Rot. Bonds6

About 5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327604) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46327604
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Cc1nnc(C(=O)Nc2ccc(C(=O)NC(C)C)cc2)s1
InChIInChI=1S/C17H22N4O2S/c1-10(2)9-14-20-21-17(24-14)16(23)19-13-7-5-12(6-8-13)15(22)18-11(3)4/h5-8,10-11H,9H2,1-4H3,(H,18,22)(H,19,23)
InChIKeyVQHPECMXPKCLKL-UHFFFAOYSA-N
XLogP3.13
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
CID 92870190
5-(2-methylpropyl)-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92870153
N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327620
N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327617
N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327637
5-(2-methylpropyl)-N-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871077
5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330011
N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 92872012
N-[3-(cyclopentylcarbamoyl)phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46329982
5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46327478
5-[[(4-fluorobenzoyl)amino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099830
N-(4-fluorophenyl)-5-[[(4-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099798

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 46327604) is 5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is CC(C)Cc1nnc(C(=O)Nc2ccc(C(=O)NC(C)C)cc2)s1.
What is the InChIKey of 5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VQHPECMXPKCLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-10(2)9-14-20-21-17(24-14)16(23)19-13-7-5-12(6-8-13)15(22)18-11(3)4/h5-8,10-11H,9H2,1-4H3,(H,18,22)(H,19,23).
What are the key properties of 5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).