2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide

C18H22N2O2S — CID 155562294

IUPAC2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)c1ccc(C(O)c2nc(C(=O)NC3CC3)cs2)cc1
InChIInChI=1S/C18H22N2O2S/c1-18(2,3)12-6-4-11(5-7-12)15(21)17-20-14(10-23-17)16(22)19-13-8-9-13/h4-7,10,13,15,21H,8-9H2,1-3H3,(H,19,22)
InChIKeyJPBKYJDAUZAKLJ-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.41
Rot. Bonds4

About 2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide

2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide (PubChem CID 155562294) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
PubChem CID155562294
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)c1ccc(C(O)c2nc(C(=O)NC3CC3)cs2)cc1
InChIInChI=1S/C18H22N2O2S/c1-18(2,3)12-6-4-11(5-7-12)15(21)17-20-14(10-23-17)16(22)19-13-8-9-13/h4-7,10,13,15,21H,8-9H2,1-3H3,(H,19,22)
InChIKeyJPBKYJDAUZAKLJ-UHFFFAOYSA-N
XLogP3.41
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 155510442
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(2-neopentylthiazol-4-yl)cyclopropylamino)butan-2-yl)acetamide
CID 52946837
2-[hydroxy(phenyl)methyl]-N-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 155557378
N-tert-butyl-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 155557997
2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 155559156
2-[(4-tert-butylphenyl)-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 155565757
2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 155569132
1-[2-Hydroxy-2-(4-methylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 45830909
1-(2-Hydroxy-2-phenylethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 47239173
1-[2-Hydroxy-2-(4-methylphenyl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 53504024
2-[(4-tert-butylphenyl)-hydroxymethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 155560325
N-(2-hydroxy-2-(3-methylthiophen-2-yl)ethyl)-2-phenylthiazole-4-carboxamide
CID 76147612

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide (CID 155562294) is 2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide is CC(C)(C)c1ccc(C(O)c2nc(C(=O)NC3CC3)cs2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide?
The InChIKey is JPBKYJDAUZAKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-18(2,3)12-6-4-11(5-7-12)15(21)17-20-14(10-23-17)16(22)19-13-8-9-13/h4-7,10,13,15,21H,8-9H2,1-3H3,(H,19,22).
What are the key properties of 2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide?
2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155562294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).