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

C17H22N2O2S — CID 28936080

IUPAC4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccccc2)sc1C(=O)NCCC(C)C
InChIInChI=1S/C17H22N2O2S/c1-12(2)9-10-18-17(20)16-13(3)19-15(22-16)11-21-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3,(H,18,20)
InChIKeySIPRPUWCYKVDRY-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.81
Rot. Bonds7

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

4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide (PubChem CID 28936080) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
PubChem CID28936080
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccccc2)sc1C(=O)NCCC(C)C
InChIInChI=1S/C17H22N2O2S/c1-12(2)9-10-18-17(20)16-13(3)19-15(22-16)11-21-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3,(H,18,20)
InChIKeySIPRPUWCYKVDRY-UHFFFAOYSA-N
XLogP3.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide
CID 39084160
4-methyl-N-[2-(naphthalen-1-ylamino)ethyl]-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28935734
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936066
4-methyl-N-(3-methylbutyl)-2-(2-pyridin-2-ylethyl)-1,3-thiazole-5-carboxamide
CID 110389335
4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18593832
N-(4-methoxyphenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28935560
N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55546254
N-(4-bromophenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28935655
2-ethyl-4-methyl-N-[2-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 49324825
N-(4-fluorophenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 50753451
N-[2-(dimethylamino)ethyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 50753393
N-[2-(dimethylamino)ethyl]-4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carboxamide
CID 110341948

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide (CID 28936080) is 4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide is Cc1nc(COc2ccccc2)sc1C(=O)NCCC(C)C.
What is the InChIKey of 4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is SIPRPUWCYKVDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-12(2)9-10-18-17(20)16-13(3)19-15(22-16)11-21-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3,(H,18,20).
What are the key properties of 4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide?
4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 318.44 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 28936080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).