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

C14H20N2O3S — CID 61464876

IUPAC1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(NC(=O)CC2(C(=O)O)CCCCC2)sc1C
InChIInChI=1S/C14H20N2O3S/c1-9-10(2)20-13(15-9)16-11(17)8-14(12(18)19)6-4-3-5-7-14/h3-8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyIYGTTZZSNRYEDA-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.12
Rot. Bonds4

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

1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 61464876) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID61464876
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(NC(=O)CC2(C(=O)O)CCCCC2)sc1C
InChIInChI=1S/C14H20N2O3S/c1-9-10(2)20-13(15-9)16-11(17)8-14(12(18)19)6-4-3-5-7-14/h3-8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyIYGTTZZSNRYEDA-UHFFFAOYSA-N
XLogP3.12
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 61464876) is 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is Cc1nc(NC(=O)CC2(C(=O)O)CCCCC2)sc1C.
What is the InChIKey of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is IYGTTZZSNRYEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9-10(2)20-13(15-9)16-11(17)8-14(12(18)19)6-4-3-5-7-14/h3-8H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61464876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).