N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

C20H13F2N3O2S — CID 53173355

IUPACN-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCN1C(=O)c2cccnc2Sc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc21
InChIInChI=1S/C20H13F2N3O2S/c1-25-16-7-4-11(18(26)24-12-5-6-14(21)15(22)10-12)9-17(16)28-19-13(20(25)27)3-2-8-23-19/h2-10H,1H3,(H,24,26)
InChIKeySTVDQHNAPNVFIS-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.35
Rot. Bonds2

About N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (PubChem CID 53173355) has the molecular formula C20H13F2N3O2S and a molecular weight of 397.41 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
PubChem CID53173355
Molecular FormulaC20H13F2N3O2S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC NameN-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCN1C(=O)c2cccnc2Sc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc21
InChIInChI=1S/C20H13F2N3O2S/c1-25-16-7-4-11(18(26)24-12-5-6-14(21)15(22)10-12)9-17(16)28-19-13(20(25)27)3-2-8-23-19/h2-10H,1H3,(H,24,26)
InChIKeySTVDQHNAPNVFIS-UHFFFAOYSA-N
XLogP4.35
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173341
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
CID 53182583
N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173371
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182517
2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide
CID 53182552
N-(3,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173476
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 53182501
5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173469
N-ethyl-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173468
N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 50848262
5-oxo-N-propan-2-yl-6-propylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173439
3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182713

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (CID 53173355) is N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is CN1C(=O)c2cccnc2Sc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc21.
What is the InChIKey of N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The InChIKey is STVDQHNAPNVFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O2S/c1-25-16-7-4-11(18(26)24-12-5-6-14(21)15(22)10-12)9-17(16)28-19-13(20(25)27)3-2-8-23-19/h2-10H,1H3,(H,24,26).
What are the key properties of N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is sourced from PubChem (CID 53173355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).