4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one

C19H26N4O2S — CID 120994717

IUPAC4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one
SMILESO=C(CCN1C(=O)CSc2ccccc21)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C19H26N4O2S/c24-18(22-9-5-15(13-22)21-11-7-20-8-12-21)6-10-23-16-3-1-2-4-17(16)26-14-19(23)25/h1-4,15,20H,5-14H2
InChIKeyZBEMLOVHSYEFPY-UHFFFAOYSA-N
MW374.51 g/mol
LogP1.02
Rot. Bonds4

About 4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one

4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one (PubChem CID 120994717) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one
PubChem CID120994717
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one
SMILESO=C(CCN1C(=O)CSc2ccccc21)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C19H26N4O2S/c24-18(22-9-5-15(13-22)21-11-7-20-8-12-21)6-10-23-16-3-1-2-4-17(16)26-14-19(23)25/h1-4,15,20H,5-14H2
InChIKeyZBEMLOVHSYEFPY-UHFFFAOYSA-N
XLogP1.02
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
CID 42786230
4-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one;hydrochloride
CID 119489469
4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 95590167
1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride
CID 120995124
methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate
CID 9272537
(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125134556
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
CID 9033998
4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
CID 56798563
1-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]pyridin-2-one
CID 120994925
4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one
CID 120994951
4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one
CID 4224691
10-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]acridin-9-one;hydrochloride
CID 120996346

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one (CID 120994717) is 4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one is O=C(CCN1C(=O)CSc2ccccc21)N1CCC(N2CCNCC2)C1.
What is the InChIKey of 4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one?
The InChIKey is ZBEMLOVHSYEFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c24-18(22-9-5-15(13-22)21-11-7-20-8-12-21)6-10-23-16-3-1-2-4-17(16)26-14-19(23)25/h1-4,15,20H,5-14H2.
What are the key properties of 4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one?
4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one has a molecular weight of 374.51 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 120994717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).