N-[1-[3-(7-methoxyquinoxalin-2-yl)oxypropyl]azetidin-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C24H25N5O4S — CID 46852072

IUPACN-[1-[3-(7-methoxyquinoxalin-2-yl)oxypropyl]azetidin-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc2ncc(OCCCN3CC(NC(=O)c4ccc5c(c4)NC(=O)CS5)C3)nc2c1
InChIInChI=1S/C24H25N5O4S/c1-32-17-4-5-18-19(10-17)28-23(11-25-18)33-8-2-7-29-12-16(13-29)26-24(31)15-3-6-21-20(9-15)27-22(30)14-34-21/h3-6,9-11,16H,2,7-8,12-14H2,1H3,(H,26,31)(H,27,30)
InChIKeyVLOHLGGLEGCLHQ-UHFFFAOYSA-N
MW479.56 g/mol
LogP2.57
Rot. Bonds8

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

N-[1-[3-(7-methoxyquinoxalin-2-yl)oxypropyl]azetidin-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46852072) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[1-[3-(7-methoxyquinoxalin-2-yl)oxypropyl]azetidin-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(7-methoxyquinoxalin-2-yl)oxypropyl]azetidin-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID46852072
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC NameN-[1-[3-(7-methoxyquinoxalin-2-yl)oxypropyl]azetidin-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc2ncc(OCCCN3CC(NC(=O)c4ccc5c(c4)NC(=O)CS5)C3)nc2c1
InChIInChI=1S/C24H25N5O4S/c1-32-17-4-5-18-19(10-17)28-23(11-25-18)33-8-2-7-29-12-16(13-29)26-24(31)15-3-6-21-20(9-15)27-22(30)14-34-21/h3-6,9-11,16H,2,7-8,12-14H2,1H3,(H,26,31)(H,27,30)
InChIKeyVLOHLGGLEGCLHQ-UHFFFAOYSA-N
XLogP2.57
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(7-methoxyquinoxalin-2-yl)oxypropyl]azetidin-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[1-[3-(7-methoxyquinoxalin-2-yl)oxypropyl]azetidin-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46852072) is N-[1-[3-(7-methoxyquinoxalin-2-yl)oxypropyl]azetidin-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[1-[3-(7-methoxyquinoxalin-2-yl)oxypropyl]azetidin-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[1-[3-(7-methoxyquinoxalin-2-yl)oxypropyl]azetidin-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is COc1ccc2ncc(OCCCN3CC(NC(=O)c4ccc5c(c4)NC(=O)CS5)C3)nc2c1.
What is the InChIKey of N-[1-[3-(7-methoxyquinoxalin-2-yl)oxypropyl]azetidin-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is VLOHLGGLEGCLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-32-17-4-5-18-19(10-17)28-23(11-25-18)33-8-2-7-29-12-16(13-29)26-24(31)15-3-6-21-20(9-15)27-22(30)14-34-21/h3-6,9-11,16H,2,7-8,12-14H2,1H3,(H,26,31)(H,27,30).
What are the key properties of N-[1-[3-(7-methoxyquinoxalin-2-yl)oxypropyl]azetidin-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[1-[3-(7-methoxyquinoxalin-2-yl)oxypropyl]azetidin-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(7-methoxyquinoxalin-2-yl)oxypropyl]azetidin-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46852072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).