4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one

C24H27N5O3S — CID 50777258

IUPAC4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)CSc2ccc(C(=O)N3CCCC3)cc21)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H27N5O3S/c30-22(27-13-11-26(12-14-27)21-5-1-2-8-25-21)16-29-19-15-18(24(32)28-9-3-4-10-28)6-7-20(19)33-17-23(29)31/h1-2,5-8,15H,3-4,9-14,16-17H2
InChIKeyVSWZSLJGHSXLEB-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.11
Rot. Bonds4

About 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one

4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one (PubChem CID 50777258) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
PubChem CID50777258
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)CSc2ccc(C(=O)N3CCCC3)cc21)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H27N5O3S/c30-22(27-13-11-26(12-14-27)21-5-1-2-8-25-21)16-29-19-15-18(24(32)28-9-3-4-10-28)6-7-20(19)33-17-23(29)31/h1-2,5-8,15H,3-4,9-14,16-17H2
InChIKeyVSWZSLJGHSXLEB-UHFFFAOYSA-N
XLogP2.11
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 17481239
N-benzyl-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777140
[2-(azepan-1-yl)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174556
4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777137
(3-chloro-4-pyrrolidin-1-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 131917647
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
CID 82183749
1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78782292
N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777142
2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 53212120
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
(4-methylpiperazin-1-yl)-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109053532
4-[2-oxo-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]ethyl]-1,4-benzothiazin-3-one
CID 3829623

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one (CID 50777258) is 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one is O=C(CN1C(=O)CSc2ccc(C(=O)N3CCCC3)cc21)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one?
The InChIKey is VSWZSLJGHSXLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c30-22(27-13-11-26(12-14-27)21-5-1-2-8-25-21)16-29-19-15-18(24(32)28-9-3-4-10-28)6-7-20(19)33-17-23(29)31/h1-2,5-8,15H,3-4,9-14,16-17H2.
What are the key properties of 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one?
4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one has a molecular weight of 465.58 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 50777258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).