3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate

C14H16N2O2S — CID 66380535

IUPAC3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
SMILESNCc1nc(C(=O)OCCCc2ccccc2)cs1
InChIInChI=1S/C14H16N2O2S/c15-9-13-16-12(10-19-13)14(17)18-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9,15H2
InChIKeyBQJCTOZHHQRITQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.39
Rot. Bonds6

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

3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate (PubChem CID 66380535) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
PubChem CID66380535
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
SMILESNCc1nc(C(=O)OCCCc2ccccc2)cs1
InChIInChI=1S/C14H16N2O2S/c15-9-13-16-12(10-19-13)14(17)18-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9,15H2
InChIKeyBQJCTOZHHQRITQ-UHFFFAOYSA-N
XLogP2.39
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.39
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
2-ethoxyethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66378778
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 104562946
2-(aminomethyl)-N-(5-phenylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119772378
3-(2-methoxyethoxy)propyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 103403335
2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710089
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710093
3-phenylpropyl 4-chloropyridine-2-carboxylate
CID 60656407
2-(4-cyanophenyl)ethyl 2-(phenoxymethyl)-1,3-thiazole-4-carboxylate
CID 166376534
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
2-(aminomethyl)-N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 119749056

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of 3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate (CID 66380535) is 3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for 3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate is NCc1nc(C(=O)OCCCc2ccccc2)cs1.
What is the InChIKey of 3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is BQJCTOZHHQRITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c15-9-13-16-12(10-19-13)14(17)18-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9,15H2.
What are the key properties of 3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate?
3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 276.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66380535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).