4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid

C13H19N3O3S — CID 61465991

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1nc(NC(=O)NC2CCC(C(=O)O)CC2)sc1C
InChIInChI=1S/C13H19N3O3S/c1-7-8(2)20-13(14-7)16-12(19)15-10-5-3-9(4-6-10)11(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyLQSNPQSBCQSJIC-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.52
Rot. Bonds3

About 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 61465991) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID61465991
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1nc(NC(=O)NC2CCC(C(=O)O)CC2)sc1C
InChIInChI=1S/C13H19N3O3S/c1-7-8(2)20-13(14-7)16-12(19)15-10-5-3-9(4-6-10)11(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyLQSNPQSBCQSJIC-UHFFFAOYSA-N
XLogP2.52
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 61465991) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid is Cc1nc(NC(=O)NC2CCC(C(=O)O)CC2)sc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is LQSNPQSBCQSJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-7-8(2)20-13(14-7)16-12(19)15-10-5-3-9(4-6-10)11(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61465991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).