N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C25H24N2OS — CID 20851269

IUPACN-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCc3ccccc3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C25H24N2OS/c1-3-7-21-20-14-17(2)10-12-23(20)29-24-13-11-19(15-22(24)27-21)25(28)26-16-18-8-5-4-6-9-18/h4-6,8-15H,3,7,16H2,1-2H3,(H,26,28)
InChIKeyUUVBXPKQRILITL-UHFFFAOYSA-N
MW400.55 g/mol
LogP6.31
Rot. Bonds5

About N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20851269) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20851269
Molecular FormulaC25H24N2OS
Molecular Weight400.55 g/mol
Exact Mass400.16
IUPAC NameN-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCc3ccccc3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C25H24N2OS/c1-3-7-21-20-14-17(2)10-12-23(20)29-24-13-11-19(15-22(24)27-21)25(28)26-16-18-8-5-4-6-9-18/h4-6,8-15H,3,7,16H2,1-2H3,(H,26,28)
InChIKeyUUVBXPKQRILITL-UHFFFAOYSA-N
XLogP6.31
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434808
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851275
N-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 71055448
N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434774
8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851272
ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817653
N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851327
N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 71055372
N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434655
6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872329

Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20851269) is N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCc3ccccc3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is UUVBXPKQRILITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-3-7-21-20-14-17(2)10-12-23(20)29-24-13-11-19(15-22(24)27-21)25(28)26-16-18-8-5-4-6-9-18/h4-6,8-15H,3,7,16H2,1-2H3,(H,26,28).
What are the key properties of N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20851269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).