4-methyl-1-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid

C15H20N2O3S — CID 91941532

IUPAC4-methyl-1-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ncc(C=CC(=O)NC2(C(=O)O)CCC(C)CC2)s1
InChIInChI=1S/C15H20N2O3S/c1-10-5-7-15(8-6-10,14(19)20)17-13(18)4-3-12-9-16-11(2)21-12/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNQXCNHPRADOUHT-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.61
Rot. Bonds4

About 4-methyl-1-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid

4-methyl-1-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid (PubChem CID 91941532) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-methyl-1-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
PubChem CID91941532
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-methyl-1-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ncc(C=CC(=O)NC2(C(=O)O)CCC(C)CC2)s1
InChIInChI=1S/C15H20N2O3S/c1-10-5-7-15(8-6-10,14(19)20)17-13(18)4-3-12-9-16-11(2)21-12/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNQXCNHPRADOUHT-UHFFFAOYSA-N
XLogP2.61
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid (CID 91941532) is 4-methyl-1-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid is Cc1ncc(C=CC(=O)NC2(C(=O)O)CCC(C)CC2)s1.
What is the InChIKey of 4-methyl-1-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is NQXCNHPRADOUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-5-7-15(8-6-10,14(19)20)17-13(18)4-3-12-9-16-11(2)21-12/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-methyl-1-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid?
4-methyl-1-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91941532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).