5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

C16H20N4O2S — CID 46327478

IUPAC5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1nnc(C(=O)Nc2ccc(C(=O)NCCC(C)C)cc2)s1
InChIInChI=1S/C16H20N4O2S/c1-10(2)8-9-17-14(21)12-4-6-13(7-5-12)18-15(22)16-20-19-11(3)23-16/h4-7,10H,8-9H2,1-3H3,(H,17,21)(H,18,22)
InChIKeyKDGVDEAEEOBXAR-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.87
Rot. Bonds6

About 5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327478) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46327478
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1nnc(C(=O)Nc2ccc(C(=O)NCCC(C)C)cc2)s1
InChIInChI=1S/C16H20N4O2S/c1-10(2)8-9-17-14(21)12-4-6-13(7-5-12)18-15(22)16-20-19-11(3)23-16/h4-7,10H,8-9H2,1-3H3,(H,17,21)(H,18,22)
InChIKeyKDGVDEAEEOBXAR-UHFFFAOYSA-N
XLogP2.87
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332875
N-[4-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 46327513
N-[4-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 46327515
5-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46327470
5-[1-(3-methylbutylcarbamoyl)piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 20971208
5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46327604
3-N-(4-bromophenyl)-1-N-(3-methylbutyl)benzene-1,3-dicarboxamide
CID 109056207
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
CID 46327661
4-iodo-N-(3-methylbutyl)benzamide
CID 2232834
N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327620
N-(4-methoxyphenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319396
3-N-(3,5-dimethylphenyl)-1-N-(3-methylbutyl)benzene-1,3-dicarboxamide
CID 109056183

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 46327478) is 5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is Cc1nnc(C(=O)Nc2ccc(C(=O)NCCC(C)C)cc2)s1.
What is the InChIKey of 5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KDGVDEAEEOBXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-10(2)8-9-17-14(21)12-4-6-13(7-5-12)18-15(22)16-20-19-11(3)23-16/h4-7,10H,8-9H2,1-3H3,(H,17,21)(H,18,22).
What are the key properties of 5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).