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

C15H22N2O3S — CID 61281989

IUPAC1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCc1ncc(CNC(=O)CC2(C(=O)O)CCCCCC2)s1
InChIInChI=1S/C15H22N2O3S/c1-11-16-9-12(21-11)10-17-13(18)8-15(14(19)20)6-4-2-3-5-7-15/h9H,2-8,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyUSTNHOLJQHBPNL-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.88
Rot. Bonds5

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

1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid (PubChem CID 61281989) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
PubChem CID61281989
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCc1ncc(CNC(=O)CC2(C(=O)O)CCCCCC2)s1
InChIInChI=1S/C15H22N2O3S/c1-11-16-9-12(21-11)10-17-13(18)8-15(14(19)20)6-4-2-3-5-7-15/h9H,2-8,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyUSTNHOLJQHBPNL-UHFFFAOYSA-N
XLogP2.88
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.88
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]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid (CID 61281989) is 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid is Cc1ncc(CNC(=O)CC2(C(=O)O)CCCCCC2)s1.
What is the InChIKey of 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The InChIKey is USTNHOLJQHBPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11-16-9-12(21-11)10-17-13(18)8-15(14(19)20)6-4-2-3-5-7-15/h9H,2-8,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 2.88, 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]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61281989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).