7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C25H26ClN5O3S2 — CID 46835913

IUPAC7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc2ncc(SCCN3CCC(NC(=O)c4cc5c(cc4Cl)SCC(=O)N5)CC3)nc2c1
InChIInChI=1S/C25H26ClN5O3S2/c1-34-16-2-3-19-20(10-16)30-24(13-27-19)35-9-8-31-6-4-15(5-7-31)28-25(33)17-11-21-22(12-18(17)26)36-14-23(32)29-21/h2-3,10-13,15H,4-9,14H2,1H3,(H,28,33)(H,29,32)
InChIKeyNTZJJHGWEMNTEZ-UHFFFAOYSA-N
MW544.10 g/mol
LogP4.32
Rot. Bonds7

About 7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46835913) has the molecular formula C25H26ClN5O3S2 and a molecular weight of 544.10 g/mol. Its IUPAC name is 7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID46835913
Molecular FormulaC25H26ClN5O3S2
Molecular Weight544.10 g/mol
Exact Mass543.12
IUPAC Name7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc2ncc(SCCN3CCC(NC(=O)c4cc5c(cc4Cl)SCC(=O)N5)CC3)nc2c1
InChIInChI=1S/C25H26ClN5O3S2/c1-34-16-2-3-19-20(10-16)30-24(13-27-19)35-9-8-31-6-4-15(5-7-31)28-25(33)17-11-21-22(12-18(17)26)36-14-23(32)29-21/h2-3,10-13,15H,4-9,14H2,1H3,(H,28,33)(H,29,32)
InChIKeyNTZJJHGWEMNTEZ-UHFFFAOYSA-N
XLogP4.32
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.10
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46835913) is 7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is COc1ccc2ncc(SCCN3CCC(NC(=O)c4cc5c(cc4Cl)SCC(=O)N5)CC3)nc2c1.
What is the InChIKey of 7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is NTZJJHGWEMNTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S2/c1-34-16-2-3-19-20(10-16)30-24(13-27-19)35-9-8-31-6-4-15(5-7-31)28-25(33)17-11-21-22(12-18(17)26)36-14-23(32)29-21/h2-3,10-13,15H,4-9,14H2,1H3,(H,28,33)(H,29,32).
What are the key properties of 7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 544.10 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46835913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).