pentyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate

C11H18N2O2S — CID 63627980

IUPACpentyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCOC(=O)c1sc(CN)nc1C
InChIInChI=1S/C11H18N2O2S/c1-3-4-5-6-15-11(14)10-8(2)13-9(7-12)16-10/h3-7,12H2,1-2H3
InChIKeyYZRKYRZBDAMCLL-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.26
Rot. Bonds6

About pentyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate

pentyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 63627980) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is pentyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namepentyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID63627980
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Namepentyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCOC(=O)c1sc(CN)nc1C
InChIInChI=1S/C11H18N2O2S/c1-3-4-5-6-15-11(14)10-8(2)13-9(7-12)16-10/h3-7,12H2,1-2H3
InChIKeyYZRKYRZBDAMCLL-UHFFFAOYSA-N
XLogP2.26
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of pentyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of pentyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 63627980) is pentyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for pentyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for pentyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate is CCCCCOC(=O)c1sc(CN)nc1C.
What is the InChIKey of pentyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YZRKYRZBDAMCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-3-4-5-6-15-11(14)10-8(2)13-9(7-12)16-10/h3-7,12H2,1-2H3.
What are the key properties of pentyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate?
pentyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 242.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 63627980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).