2,6-difluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide

C20H13F2N3O2S — CID 53182526

IUPAC2,6-difluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
SMILESCN1C(=O)c2cccnc2Sc2cc(NC(=O)c3c(F)cccc3F)ccc21
InChIInChI=1S/C20H13F2N3O2S/c1-25-15-8-7-11(24-18(26)17-13(21)5-2-6-14(17)22)10-16(15)28-19-12(20(25)27)4-3-9-23-19/h2-10H,1H3,(H,24,26)
InChIKeyMNDMDAMDIICKOO-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.35
Rot. Bonds2

About 2,6-difluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide

2,6-difluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide (PubChem CID 53182526) has the molecular formula C20H13F2N3O2S and a molecular weight of 397.41 g/mol. Its IUPAC name is 2,6-difluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
PubChem CID53182526
Molecular FormulaC20H13F2N3O2S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Name2,6-difluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
SMILESCN1C(=O)c2cccnc2Sc2cc(NC(=O)c3c(F)cccc3F)ccc21
InChIInChI=1S/C20H13F2N3O2S/c1-25-15-8-7-11(24-18(26)17-13(21)5-2-6-14(17)22)10-16(15)28-19-12(20(25)27)4-3-9-23-19/h2-10H,1H3,(H,24,26)
InChIKeyMNDMDAMDIICKOO-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

SX-517
CID 46897162
N-benzyl-2-phenylsulfanylpyridine-3-carboxamide
CID 4797191
6-benzylsulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 44775716
[4-Fluoro-2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
CID 46896782
[4-[[5-[(4-Fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
CID 46897165
[2-[2-[[5-[(4-Fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid
CID 46897254
N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46897352
6-[3-[(3,4-difluorophenyl)carbamothioylamino]phenyl]sulfanyl-N-methylpyridine-3-carboxamide
CID 145968971
Benzamide derivative, 13t
CID 44263475
N-methyl-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 16027121
N-(2,4-difluorophenyl)-6-(isopropylsulfanyl)nicotinamide
CID 1486221
N-mesityl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5(6H)-yl)propanamide
CID 16018615

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide?
The IUPAC name of 2,6-difluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide (CID 53182526) is 2,6-difluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide.
What is the SMILES notation for 2,6-difluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide?
The canonical SMILES for 2,6-difluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide is CN1C(=O)c2cccnc2Sc2cc(NC(=O)c3c(F)cccc3F)ccc21.
What is the InChIKey of 2,6-difluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide?
The InChIKey is MNDMDAMDIICKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O2S/c1-25-15-8-7-11(24-18(26)17-13(21)5-2-6-14(17)22)10-16(15)28-19-12(20(25)27)4-3-9-23-19/h2-10H,1H3,(H,24,26).
What are the key properties of 2,6-difluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide?
2,6-difluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide 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 2,6-difluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide is sourced from PubChem (CID 53182526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).