N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C29H23FN2O2S — CID 5043830

IUPACN-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2
InChIInChI=1S/C29H23FN2O2S/c1-31(18-20-9-3-2-4-10-20)28(33)21-15-16-27-25(17-21)32(19-22-11-5-7-13-24(22)30)29(34)23-12-6-8-14-26(23)35-27/h2-17H,18-19H2,1H3
InChIKeyUIBQPABCXLNBLM-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.41
Rot. Bonds5

About N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 5043830) has the molecular formula C29H23FN2O2S and a molecular weight of 482.58 g/mol. Its IUPAC name is N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID5043830
Molecular FormulaC29H23FN2O2S
Molecular Weight482.58 g/mol
Exact Mass482.15
IUPAC NameN-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2
InChIInChI=1S/C29H23FN2O2S/c1-31(18-20-9-3-2-4-10-20)28(33)21-15-16-27-25(17-21)32(19-22-11-5-7-13-24(22)30)29(34)23-12-6-8-14-26(23)35-27/h2-17H,18-19H2,1H3
InChIKeyUIBQPABCXLNBLM-UHFFFAOYSA-N
XLogP6.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860899
N-[(4-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4672367
5-[(2-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3558270
N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5146111
1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide
CID 4672355
(11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide
CID 143817654
N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5098361
5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854105
5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4640829
5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 3666829
diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium
CID 4062526
3-N-benzyl-1-N-[(2-fluorophenyl)methyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 109054502

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 5043830) is N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is CN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2.
What is the InChIKey of N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is UIBQPABCXLNBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O2S/c1-31(18-20-9-3-2-4-10-20)28(33)21-15-16-27-25(17-21)32(19-22-11-5-7-13-24(22)30)29(34)23-12-6-8-14-26(23)35-27/h2-17H,18-19H2,1H3.
What are the key properties of N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 5043830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).