3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride

C21H19ClN2O2S2 — CID 68647803

IUPAC3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN(Cc1cccs1)c1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C21H18N2O2S2.ClH/c24-20(25)10-11-23(13-16-7-4-12-26-16)21-22-19(14-27-21)18-9-3-6-15-5-1-2-8-17(15)18;/h1-9,12,14H,10-11,13H2,(H,24,25);1H
InChIKeyWGPUVCKARFJRMJ-UHFFFAOYSA-N
MW430.98 g/mol
LogP5.93
Rot. Bonds7

About 3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride

3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride (PubChem CID 68647803) has the molecular formula C21H19ClN2O2S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride
PubChem CID68647803
Molecular FormulaC21H19ClN2O2S2
Molecular Weight430.98 g/mol
Exact Mass430.06
IUPAC Name3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN(Cc1cccs1)c1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C21H18N2O2S2.ClH/c24-20(25)10-11-23(13-16-7-4-12-26-16)21-22-19(14-27-21)18-9-3-6-15-5-1-2-8-17(15)18;/h1-9,12,14H,10-11,13H2,(H,24,25);1H
InChIKeyWGPUVCKARFJRMJ-UHFFFAOYSA-N
XLogP5.93
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride (CID 68647803) is 3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride is Cl.O=C(O)CCN(Cc1cccs1)c1nc(-c2cccc3ccccc23)cs1.
What is the InChIKey of 3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride?
The InChIKey is WGPUVCKARFJRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S2.ClH/c24-20(25)10-11-23(13-16-7-4-12-26-16)21-22-19(14-27-21)18-9-3-6-15-5-1-2-8-17(15)18;/h1-9,12,14H,10-11,13H2,(H,24,25);1H.
What are the key properties of 3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride?
3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride has a molecular weight of 430.98 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride is sourced from PubChem (CID 68647803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).