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

C14H21N3O3S — CID 61196284

IUPAC4-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)Nc2nc(C)cs2)(C(=O)O)CC1
InChIInChI=1S/C14H21N3O3S/c1-3-10-4-6-14(7-5-10,11(18)19)17-12(20)16-13-15-9(2)8-21-13/h8,10H,3-7H2,1-2H3,(H,18,19)(H2,15,16,17,20)
InChIKeyNWJYYYQKOWIEEM-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.00
Rot. Bonds4

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

4-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 61196284) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID61196284
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name4-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)Nc2nc(C)cs2)(C(=O)O)CC1
InChIInChI=1S/C14H21N3O3S/c1-3-10-4-6-14(7-5-10,11(18)19)17-12(20)16-13-15-9(2)8-21-13/h8,10H,3-7H2,1-2H3,(H,18,19)(H2,15,16,17,20)
InChIKeyNWJYYYQKOWIEEM-UHFFFAOYSA-N
XLogP3.00
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 61196284) is 4-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)Nc2nc(C)cs2)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is NWJYYYQKOWIEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-10-4-6-14(7-5-10,11(18)19)17-12(20)16-13-15-9(2)8-21-13/h8,10H,3-7H2,1-2H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61196284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).