11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

C25H22N4O3S — CID 45211346

IUPAC11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
SMILESCc1cc(CNC(=O)c2c3n(c(C)cc2=O)-c2ccccc2SC(c2ccccn2)C3)on1
InChIInChI=1S/C25H22N4O3S/c1-15-11-17(32-28-15)14-27-25(31)24-20-13-23(18-7-5-6-10-26-18)33-22-9-4-3-8-19(22)29(20)16(2)12-21(24)30/h3-12,23H,13-14H2,1-2H3,(H,27,31)
InChIKeyGEOQGIJPSWAJCQ-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.16
Rot. Bonds4

About 11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (PubChem CID 45211346) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.

Molecular Properties

Compound Name11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
PubChem CID45211346
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
SMILESCc1cc(CNC(=O)c2c3n(c(C)cc2=O)-c2ccccc2SC(c2ccccn2)C3)on1
InChIInChI=1S/C25H22N4O3S/c1-15-11-17(32-28-15)14-27-25(31)24-20-13-23(18-7-5-6-10-26-18)33-22-9-4-3-8-19(22)29(20)16(2)12-21(24)30/h3-12,23H,13-14H2,1-2H3,(H,27,31)
InChIKeyGEOQGIJPSWAJCQ-UHFFFAOYSA-N
XLogP4.16
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The IUPAC name of 11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide (CID 45211346) is 11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide.
What is the SMILES notation for 11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The canonical SMILES for 11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is Cc1cc(CNC(=O)c2c3n(c(C)cc2=O)-c2ccccc2SC(c2ccccn2)C3)on1.
What is the InChIKey of 11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
The InChIKey is GEOQGIJPSWAJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-15-11-17(32-28-15)14-27-25(31)24-20-13-23(18-7-5-6-10-26-18)33-22-9-4-3-8-19(22)29(20)16(2)12-21(24)30/h3-12,23H,13-14H2,1-2H3,(H,27,31).
What are the key properties of 11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide?
11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-9-oxo-6-pyridin-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide is sourced from PubChem (CID 45211346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).