2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride

C14H17ClFN3OS2 — CID 119683965

IUPAC2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCc1nc(C(=O)NCCCSc2ccc(F)cc2)cs1
InChIInChI=1S/C14H16FN3OS2.ClH/c15-10-2-4-11(5-3-10)20-7-1-6-17-14(19)12-9-21-13(8-16)18-12;/h2-5,9H,1,6-8,16H2,(H,17,19);1H
InChIKeyWLFBRLUYJQQBHV-UHFFFAOYSA-N
MW361.90 g/mol
LogP3.07
Rot. Bonds7

About 2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride

2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119683965) has the molecular formula C14H17ClFN3OS2 and a molecular weight of 361.90 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119683965
Molecular FormulaC14H17ClFN3OS2
Molecular Weight361.90 g/mol
Exact Mass361.05
IUPAC Name2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCc1nc(C(=O)NCCCSc2ccc(F)cc2)cs1
InChIInChI=1S/C14H16FN3OS2.ClH/c15-10-2-4-11(5-3-10)20-7-1-6-17-14(19)12-9-21-13(8-16)18-12;/h2-5,9H,1,6-8,16H2,(H,17,19);1H
InChIKeyWLFBRLUYJQQBHV-UHFFFAOYSA-N
XLogP3.07
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-(3-aminopropyl)-1,3-thiazole-4-carboxamide
CID 66375745
2-(aminomethyl)-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide
CID 66375870
2-(aminomethyl)-N-(3-anilinopropyl)-1,3-thiazole-4-carboxamide
CID 119867801
2-(aminomethyl)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119675579
2-(2-aminoethyl)-N-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazole-4-carboxamide
CID 120618495
2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide
CID 119835673
2-(aminomethyl)-N-(5-phenylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119772378
2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide
CID 113265997
2-(aminomethyl)-N-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119687938
2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride
CID 119268290
2-(aminomethyl)-N-[3-(cyclopropylmethoxy)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119693263
4-N-[3-(4-fluorophenyl)sulfanylpropyl]benzene-1,4-dicarboxamide
CID 30860863

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 119683965) is 2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride is Cl.NCc1nc(C(=O)NCCCSc2ccc(F)cc2)cs1.
What is the InChIKey of 2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is WLFBRLUYJQQBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS2.ClH/c15-10-2-4-11(5-3-10)20-7-1-6-17-14(19)12-9-21-13(8-16)18-12;/h2-5,9H,1,6-8,16H2,(H,17,19);1H.
What are the key properties of 2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 361.90 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119683965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).