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

C19H30N2O3S — CID 87382978

IUPAC2-[[4-(3,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1sc(NC(=O)C2CCCCC2C(=O)O)nc1CCC(C)C(C)C
InChIInChI=1S/C19H30N2O3S/c1-11(2)12(3)9-10-16-13(4)25-19(20-16)21-17(22)14-7-5-6-8-15(14)18(23)24/h11-12,14-15H,5-10H2,1-4H3,(H,23,24)(H,20,21,22)
InChIKeyPTPDWUZORGLVOS-UHFFFAOYSA-N
MW366.53 g/mol
LogP4.51
Rot. Bonds7

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

2-[[4-(3,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 87382978) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID87382978
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name2-[[4-(3,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1sc(NC(=O)C2CCCCC2C(=O)O)nc1CCC(C)C(C)C
InChIInChI=1S/C19H30N2O3S/c1-11(2)12(3)9-10-16-13(4)25-19(20-16)21-17(22)14-7-5-6-8-15(14)18(23)24/h11-12,14-15H,5-10H2,1-4H3,(H,23,24)(H,20,21,22)
InChIKeyPTPDWUZORGLVOS-UHFFFAOYSA-N
XLogP4.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[4-(3,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 87382978) is 2-[[4-(3,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(3,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(3,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1sc(NC(=O)C2CCCCC2C(=O)O)nc1CCC(C)C(C)C.
What is the InChIKey of 2-[[4-(3,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is PTPDWUZORGLVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-11(2)12(3)9-10-16-13(4)25-19(20-16)21-17(22)14-7-5-6-8-15(14)18(23)24/h11-12,14-15H,5-10H2,1-4H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-[[4-(3,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[4-(3,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 366.53 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87382978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).