(3-methylcyclohexyl) 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate

C13H20N2O2S — CID 66372916

IUPAC(3-methylcyclohexyl) 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
SMILESCC1CCCC(OC(=O)c2csc(CCN)n2)C1
InChIInChI=1S/C13H20N2O2S/c1-9-3-2-4-10(7-9)17-13(16)11-8-18-12(15-11)5-6-14/h8-10H,2-7,14H2,1H3
InChIKeyNLWWPNUOJKMUMV-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.38
Rot. Bonds4

About (3-methylcyclohexyl) 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate

(3-methylcyclohexyl) 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate (PubChem CID 66372916) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
PubChem CID66372916
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(3-methylcyclohexyl) 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
SMILESCC1CCCC(OC(=O)c2csc(CCN)n2)C1
InChIInChI=1S/C13H20N2O2S/c1-9-3-2-4-10(7-9)17-13(16)11-8-18-12(15-11)5-6-14/h8-10H,2-7,14H2,1H3
InChIKeyNLWWPNUOJKMUMV-UHFFFAOYSA-N
XLogP2.38
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cycloheptyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
CID 66373299
(3-methoxycyclohexyl) 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66380921
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2,6-dimethylazepan-1-yl)methanone;hydrochloride
CID 120634134
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-methylcyclohexyl)methanone
CID 116585162
2-[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride
CID 120646195
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
CID 66373104
2-(2-aminoethyl)-N-(5-methyl-2-propan-2-ylcyclohexyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120625820
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120633481
2-(2-aminoethyl)-N-(2-cyclohexyloxyethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120625194
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone
CID 124515136
2-(2-aminoethyl)-N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120645328

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of (3-methylcyclohexyl) 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate (CID 66372916) is (3-methylcyclohexyl) 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (3-methylcyclohexyl) 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (3-methylcyclohexyl) 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate is CC1CCCC(OC(=O)c2csc(CCN)n2)C1.
What is the InChIKey of (3-methylcyclohexyl) 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is NLWWPNUOJKMUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-3-2-4-10(7-9)17-13(16)11-8-18-12(15-11)5-6-14/h8-10H,2-7,14H2,1H3.
What are the key properties of (3-methylcyclohexyl) 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate?
(3-methylcyclohexyl) 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 268.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66372916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).