1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid

C14H20N2O3S — CID 61281406

IUPAC1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCc1ncc(CNC(=O)CC2(C(=O)O)CCCCC2)s1
InChIInChI=1S/C14H20N2O3S/c1-10-15-8-11(20-10)9-16-12(17)7-14(13(18)19)5-3-2-4-6-14/h8H,2-7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyGSPQYLVKMANZTE-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.49
Rot. Bonds5

About 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 61281406) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID61281406
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCc1ncc(CNC(=O)CC2(C(=O)O)CCCCC2)s1
InChIInChI=1S/C14H20N2O3S/c1-10-15-8-11(20-10)9-16-12(17)7-14(13(18)19)5-3-2-4-6-14/h8H,2-7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyGSPQYLVKMANZTE-UHFFFAOYSA-N
XLogP2.49
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 61281406) is 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid is Cc1ncc(CNC(=O)CC2(C(=O)O)CCCCC2)s1.
What is the InChIKey of 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is GSPQYLVKMANZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10-15-8-11(20-10)9-16-12(17)7-14(13(18)19)5-3-2-4-6-14/h8H,2-7,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61281406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).