2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide

C17H22N2OS — CID 39084160

IUPAC2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(Cc2ccccc2)sc1C(=O)NCCC(C)C
InChIInChI=1S/C17H22N2OS/c1-12(2)9-10-18-17(20)16-13(3)19-15(21-16)11-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3,(H,18,20)
InChIKeyUHTYWHWWRGNVMU-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.82
Rot. Bonds6

About 2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide

2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide (PubChem CID 39084160) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide
PubChem CID39084160
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(Cc2ccccc2)sc1C(=O)NCCC(C)C
InChIInChI=1S/C17H22N2OS/c1-12(2)9-10-18-17(20)16-13(3)19-15(21-16)11-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3,(H,18,20)
InChIKeyUHTYWHWWRGNVMU-UHFFFAOYSA-N
XLogP3.82
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936080
2-benzyl-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 39084112
2-benzyl-N-[3-(dimethylamino)propyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 35534310
2-benzyl-N-butan-2-yl-4-methyl-1,3-thiazole-5-carboxamide
CID 45154156
(2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119361483
4-methyl-N-(3-methylbutyl)-2-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 110389441
2-benzyl-N-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39084154
4-methyl-N-(3-methylbutyl)-2-(2-pyridin-2-ylethyl)-1,3-thiazole-5-carboxamide
CID 110389335
N-benzhydryl-2-benzyl-4-methyl-1,3-thiazole-5-carboxamide
CID 39084136
2-benzyl-N-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39084159
N-(1-amino-2,4-dimethylpentan-2-yl)-2-benzyl-4-methyl-1,3-thiazole-5-carboxamide
CID 119597606
4-methyl-N-(3-methylbutyl)-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide
CID 53100716

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide (CID 39084160) is 2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide is Cc1nc(Cc2ccccc2)sc1C(=O)NCCC(C)C.
What is the InChIKey of 2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide?
The InChIKey is UHTYWHWWRGNVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-12(2)9-10-18-17(20)16-13(3)19-15(21-16)11-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3,(H,18,20).
What are the key properties of 2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide?
2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide has a molecular weight of 302.44 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 39084160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).