4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid

C18H20N2O3S — CID 119230199

IUPAC4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C18H20N2O3S/c21-17(19-14-8-6-13(7-9-14)18(22)23)15-11-24-16(20-15)10-12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2,(H,19,21)(H,22,23)
InChIKeyVOWFQIGEQFDDDE-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.11
Rot. Bonds5

About 4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 119230199) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID119230199
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C18H20N2O3S/c21-17(19-14-8-6-13(7-9-14)18(22)23)15-11-24-16(20-15)10-12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2,(H,19,21)(H,22,23)
InChIKeyVOWFQIGEQFDDDE-UHFFFAOYSA-N
XLogP3.11
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229160
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119455960
4-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229809
N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119609820
2-benzyl-N-(2-oxooxolan-3-yl)-1,3-thiazole-4-carboxamide
CID 45224514
2-benzyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1,3-thiazole-4-carboxamide
CID 70711066
N-(1-methylpiperidin-4-yl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 56783188
2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
CID 70718250
2-benzyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 38018562
2-benzyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 38766578
N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide
CID 110465250
N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119613700

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 119230199) is 4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)c1csc(Cc2ccccc2)n1.
What is the InChIKey of 4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is VOWFQIGEQFDDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-17(19-14-8-6-13(7-9-14)18(22)23)15-11-24-16(20-15)10-12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2,(H,19,21)(H,22,23).
What are the key properties of 4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 344.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119230199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).