octan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate

C13H22N2O2S — CID 66379953

IUPACoctan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
SMILESCCCCCCC(C)OC(=O)c1csc(CN)n1
InChIInChI=1S/C13H22N2O2S/c1-3-4-5-6-7-10(2)17-13(16)11-9-18-12(8-14)15-11/h9-10H,3-8,14H2,1-2H3
InChIKeyVYRXTAAUYMQOGO-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.12
Rot. Bonds8

About octan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate

octan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate (PubChem CID 66379953) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is octan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
PubChem CID66379953
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Nameoctan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
SMILESCCCCCCC(C)OC(=O)c1csc(CN)n1
InChIInChI=1S/C13H22N2O2S/c1-3-4-5-6-7-10(2)17-13(16)11-9-18-12(8-14)15-11/h9-10H,3-8,14H2,1-2H3
InChIKeyVYRXTAAUYMQOGO-UHFFFAOYSA-N
XLogP3.12
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66379955
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
octan-2-yl 1,3-thiazole-2-carboxylate
CID 174358733
6-O-octan-2-yl 2-O-octyl pyridine-2,6-dicarboxylate
CID 91725151
6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate
CID 91724940
heptan-2-yl 3-ethylimidazo[2,1-b][1,3]thiazole-6-carboxylate
CID 67639380
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
2-ethoxyethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66378778
ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3525760
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one
CID 116585114
2-(aminomethyl)-N,N-bis(3-methylbutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119672604

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of octan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate (CID 66379953) is octan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for octan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for octan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate is CCCCCCC(C)OC(=O)c1csc(CN)n1.
What is the InChIKey of octan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is VYRXTAAUYMQOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-3-4-5-6-7-10(2)17-13(16)11-9-18-12(8-14)15-11/h9-10H,3-8,14H2,1-2H3.
What are the key properties of octan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate?
octan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 270.40 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66379953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).