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

C15H22N2O3S — CID 60949644

IUPAC1-[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCc1ncc(CN(C)C(=O)CC2(C(=O)O)CCCCC2)s1
InChIInChI=1S/C15H22N2O3S/c1-11-16-9-12(21-11)10-17(2)13(18)8-15(14(19)20)6-4-3-5-7-15/h9H,3-8,10H2,1-2H3,(H,19,20)
InChIKeyQTCQSVJJQMNOOY-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.84
Rot. Bonds5

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

1-[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 60949644) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID60949644
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCc1ncc(CN(C)C(=O)CC2(C(=O)O)CCCCC2)s1
InChIInChI=1S/C15H22N2O3S/c1-11-16-9-12(21-11)10-17(2)13(18)8-15(14(19)20)6-4-3-5-7-15/h9H,3-8,10H2,1-2H3,(H,19,20)
InChIKeyQTCQSVJJQMNOOY-UHFFFAOYSA-N
XLogP2.84
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 60949644) is 1-[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is Cc1ncc(CN(C)C(=O)CC2(C(=O)O)CCCCC2)s1.
What is the InChIKey of 1-[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is QTCQSVJJQMNOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11-16-9-12(21-11)10-17(2)13(18)8-15(14(19)20)6-4-3-5-7-15/h9H,3-8,10H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60949644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).