2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride

C16H24ClN3OS — CID 119916227

IUPAC2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride
SMILESCl.NCC1CCCCN1CC(=O)N1CCSc2ccccc21
InChIInChI=1S/C16H23N3OS.ClH/c17-11-13-5-3-4-8-18(13)12-16(20)19-9-10-21-15-7-2-1-6-14(15)19;/h1-2,6-7,13H,3-5,8-12,17H2;1H
InChIKeyZKRXADNHXJWIQL-UHFFFAOYSA-N
MW341.91 g/mol
LogP2.36
Rot. Bonds3

About 2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride

2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride (PubChem CID 119916227) has the molecular formula C16H24ClN3OS and a molecular weight of 341.91 g/mol. Its IUPAC name is 2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride
PubChem CID119916227
Molecular FormulaC16H24ClN3OS
Molecular Weight341.91 g/mol
Exact Mass341.13
IUPAC Name2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride
SMILESCl.NCC1CCCCN1CC(=O)N1CCSc2ccccc21
InChIInChI=1S/C16H23N3OS.ClH/c17-11-13-5-3-4-8-18(13)12-16(20)19-9-10-21-15-7-2-1-6-14(15)19;/h1-2,6-7,13H,3-5,8-12,17H2;1H
InChIKeyZKRXADNHXJWIQL-UHFFFAOYSA-N
XLogP2.36
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.91
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62732356
1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea
CID 78860486
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
N-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56564928
2-[2-(aminomethyl)morpholin-4-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 114395295
2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 47007006
[1-(aminomethyl)cyclobutyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 113311670
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103898182
2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
CID 119926984
4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 119466724
(2-aminocyclopentyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 64823254

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride?
The IUPAC name of 2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride (CID 119916227) is 2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride is Cl.NCC1CCCCN1CC(=O)N1CCSc2ccccc21.
What is the InChIKey of 2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride?
The InChIKey is ZKRXADNHXJWIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS.ClH/c17-11-13-5-3-4-8-18(13)12-16(20)19-9-10-21-15-7-2-1-6-14(15)19;/h1-2,6-7,13H,3-5,8-12,17H2;1H.
What are the key properties of 2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride?
2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride has a molecular weight of 341.91 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 119916227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).