4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylic acid

C12H18N2O2S — CID 63019068

IUPAC4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCc1ncc(CNC2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C12H18N2O2S/c1-8-13-6-11(17-8)7-14-10-4-2-9(3-5-10)12(15)16/h6,9-10,14H,2-5,7H2,1H3,(H,15,16)
InChIKeySHKWDBSKTBGUTK-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.18
Rot. Bonds4

About 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylic acid

4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 63019068) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID63019068
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCc1ncc(CNC2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C12H18N2O2S/c1-8-13-6-11(17-8)7-14-10-4-2-9(3-5-10)12(15)16/h6,9-10,14H,2-5,7H2,1H3,(H,15,16)
InChIKeySHKWDBSKTBGUTK-UHFFFAOYSA-N
XLogP2.18
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylic acid (CID 63019068) is 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylic acid is Cc1ncc(CNC2CCC(C(=O)O)CC2)s1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is SHKWDBSKTBGUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8-13-6-11(17-8)7-14-10-4-2-9(3-5-10)12(15)16/h6,9-10,14H,2-5,7H2,1H3,(H,15,16).
What are the key properties of 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylic acid?
4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63019068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).