2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid

C13H20N2O2S — CID 80576470

IUPAC2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC1(C)CCCCC1Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C13H20N2O2S/c1-13(2)6-4-3-5-10(13)15-12-14-9(8-18-12)7-11(16)17/h8,10H,3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDRQCXEJGMGNCRV-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.15
Rot. Bonds4

About 2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 80576470) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID80576470
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC1(C)CCCCC1Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C13H20N2O2S/c1-13(2)6-4-3-5-10(13)15-12-14-9(8-18-12)7-11(16)17/h8,10H,3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDRQCXEJGMGNCRV-UHFFFAOYSA-N
XLogP3.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid (CID 80576470) is 2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid is CC1(C)CCCCC1Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is DRQCXEJGMGNCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(2)6-4-3-5-10(13)15-12-14-9(8-18-12)7-11(16)17/h8,10H,3-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 268.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80576470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).