6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride

C15H20ClN3O2S — CID 119484319

IUPAC6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCC1Sc2ccc(C(=O)N3CCC(CN)C3)cc2NC1=O.Cl
InChIInChI=1S/C15H19N3O2S.ClH/c1-9-14(19)17-12-6-11(2-3-13(12)21-9)15(20)18-5-4-10(7-16)8-18;/h2-3,6,9-10H,4-5,7-8,16H2,1H3,(H,17,19);1H
InChIKeyBXVLJKKIDCPRIC-UHFFFAOYSA-N
MW341.86 g/mol
LogP1.96
Rot. Bonds2

About 6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride

6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 119484319) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is 6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
PubChem CID119484319
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Name6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCC1Sc2ccc(C(=O)N3CCC(CN)C3)cc2NC1=O.Cl
InChIInChI=1S/C15H19N3O2S.ClH/c1-9-14(19)17-12-6-11(2-3-13(12)21-9)15(20)18-5-4-10(7-16)8-18;/h2-3,6,9-10H,4-5,7-8,16H2,1H3,(H,17,19);1H
InChIKeyBXVLJKKIDCPRIC-UHFFFAOYSA-N
XLogP1.96
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;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

6-[2-(aminomethyl)piperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119467122
2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride
CID 120997087
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid
CID 125145617
(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 7779318
ethyl 1-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxylate
CID 42909338
ethyl (3R)-1-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 26710297
(2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 124690618
6-[4-(azepan-1-ylsulfonyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 16602212
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
CID 119485321
phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate
CID 51122964
(2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 41041449
2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one
CID 116830131

Frequently Asked Questions

What is the IUPAC name of 6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride?
The IUPAC name of 6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride (CID 119484319) is 6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride is CC1Sc2ccc(C(=O)N3CCC(CN)C3)cc2NC1=O.Cl.
What is the InChIKey of 6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride?
The InChIKey is BXVLJKKIDCPRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S.ClH/c1-9-14(19)17-12-6-11(2-3-13(12)21-9)15(20)18-5-4-10(7-16)8-18;/h2-3,6,9-10H,4-5,7-8,16H2,1H3,(H,17,19);1H.
What are the key properties of 6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride?
6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 341.86 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 119484319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).