2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride

C18H25ClN4O2S — CID 120997087

IUPAC2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCC1Sc2ccc(C(=O)N3CCC(N4CCNCC4)C3)cc2NC1=O.Cl
InChIInChI=1S/C18H24N4O2S.ClH/c1-12-17(23)20-15-10-13(2-3-16(15)25-12)18(24)22-7-4-14(11-22)21-8-5-19-6-9-21;/h2-3,10,12,14,19H,4-9,11H2,1H3,(H,20,23);1H
InChIKeyHVDNQWKAKYEDPN-UHFFFAOYSA-N
MW396.94 g/mol
LogP1.66
Rot. Bonds2

About 2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride

2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 120997087) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is 2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride
PubChem CID120997087
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC Name2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCC1Sc2ccc(C(=O)N3CCC(N4CCNCC4)C3)cc2NC1=O.Cl
InChIInChI=1S/C18H24N4O2S.ClH/c1-12-17(23)20-15-10-13(2-3-16(15)25-12)18(24)22-7-4-14(11-22)21-8-5-19-6-9-21;/h2-3,10,12,14,19H,4-9,11H2,1H3,(H,20,23);1H
InChIKeyHVDNQWKAKYEDPN-UHFFFAOYSA-N
XLogP1.66
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride with MolForge

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Related Compounds

6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119484319
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
(3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride
CID 120994357
6-[4-(azepan-1-ylsulfonyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 16602212
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
6-[2-(aminomethyl)piperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119467122
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
N-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 120997852
phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate
CID 51122964
N,N-dimethyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995818

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride?
The IUPAC name of 2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride (CID 120997087) is 2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride is CC1Sc2ccc(C(=O)N3CCC(N4CCNCC4)C3)cc2NC1=O.Cl.
What is the InChIKey of 2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride?
The InChIKey is HVDNQWKAKYEDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.ClH/c1-12-17(23)20-15-10-13(2-3-16(15)25-12)18(24)22-7-4-14(11-22)21-8-5-19-6-9-21;/h2-3,10,12,14,19H,4-9,11H2,1H3,(H,20,23);1H.
What are the key properties of 2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride?
2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 396.94 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 120997087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).