N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride

C17H24ClN5O4S — CID 137146564

About N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride

N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride (PubChem CID 137146564) has the molecular formula C17H24ClN5O4S and a molecular weight of 429.93 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride
• PubChem CID: 137146564
• Molecular Formula: C17H24ClN5O4S
• Molecular Weight: 429.93 g/mol
• Exact Mass: 429.12
• IUPAC Name: N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride
• SMILES: Cl.NCCNC(=O)C1CCCN(C(=O)C/N=C2\NS(=O)(=O)c3ccccc32)C1
• InChI: InChI=1S/C17H23N5O4S.ClH/c18-7-8-19-17(24)12-4-3-9-22(11-12)15(23)10-20-16-13-5-1-2-6-14(13)27(25,26)21-16;/h1-2,5-6,12H,3-4,7-11,18H2,(H,19,24)(H,20,21);1H
• InChIKey: CAOJAXXFLDCCRS-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 133.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.93
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride?

The IUPAC name of N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride (CID 137146564) is N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride.

What is the SMILES notation for N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride?

The canonical SMILES for N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride is Cl.NCCNC(=O)C1CCCN(C(=O)C/N=C2\NS(=O)(=O)c3ccccc32)C1.

What is the InChIKey of N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride?

The InChIKey is CAOJAXXFLDCCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S.ClH/c18-7-8-19-17(24)12-4-3-9-22(11-12)15(23)10-20-16-13-5-1-2-6-14(13)27(25,26)21-16;/h1-2,5-6,12H,3-4,7-11,18H2,(H,19,24)(H,20,21);1H.

What are the key properties of N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride?

N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride has a molecular weight of 429.93 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 137146564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).