2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride

C15H19Cl2N3O2S — CID 119631476

IUPAC2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CC1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C15H18ClN3O2S.ClH/c16-9-3-4-12-11(6-9)18-15(21)13(22-12)7-14(20)19-5-1-2-10(19)8-17;/h3-4,6,10,13H,1-2,5,7-8,17H2,(H,18,21);1H
InChIKeyIOMVXPFZNQENFK-UHFFFAOYSA-N
MW376.31 g/mol
LogP2.51
Rot. Bonds3

About 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride

2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 119631476) has the molecular formula C15H19Cl2N3O2S and a molecular weight of 376.31 g/mol. Its IUPAC name is 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
PubChem CID119631476
Molecular FormulaC15H19Cl2N3O2S
Molecular Weight376.31 g/mol
Exact Mass375.06
IUPAC Name2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CC1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C15H18ClN3O2S.ClH/c16-9-3-4-12-11(6-9)18-15(21)13(22-12)7-14(20)19-5-1-2-10(19)8-17;/h3-4,6,10,13H,1-2,5,7-8,17H2,(H,18,21);1H
InChIKeyIOMVXPFZNQENFK-UHFFFAOYSA-N
XLogP2.51
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride with MolForge

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Related Compounds

2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 119631477
(2R)-2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 99697094
(2R)-6-chloro-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25388740
(2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 97009372
2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 120819327
2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177844
6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119622186
6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55588937
1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-N-methylpiperidine-4-carboxamide
CID 55518192
6-[2-(aminomethyl)piperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119467122
N-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
CID 119565386
2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 71888077

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride?
The IUPAC name of 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride (CID 119631476) is 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride is Cl.NCC1CCCN1C(=O)CC1Sc2ccc(Cl)cc2NC1=O.
What is the InChIKey of 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride?
The InChIKey is IOMVXPFZNQENFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S.ClH/c16-9-3-4-12-11(6-9)18-15(21)13(22-12)7-14(20)19-5-1-2-10(19)8-17;/h3-4,6,10,13H,1-2,5,7-8,17H2,(H,18,21);1H.
What are the key properties of 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride?
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 376.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 119631476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).