5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide

C29H24N2O4S — CID 92663254

IUPAC5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)c1ccccc1
InChIInChI=1S/C29H24N2O4S/c1-20(22-12-6-3-7-13-22)30-28(32)23-16-17-27-25(18-23)31(19-21-10-4-2-5-11-21)29(33)24-14-8-9-15-26(24)36(27,34)35/h2-18,20H,19H2,1H3,(H,30,32)/t20-/m1/s1
InChIKeyOTPFQNIFPGPKRY-HXUWFJFHSA-N
MW496.59 g/mol
LogP5.17
Rot. Bonds5

About 5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide

5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92663254) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is 5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID92663254
Molecular FormulaC29H24N2O4S
Molecular Weight496.59 g/mol
Exact Mass496.15
IUPAC Name5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)c1ccccc1
InChIInChI=1S/C29H24N2O4S/c1-20(22-12-6-3-7-13-22)30-28(32)23-16-17-27-25(18-23)31(19-21-10-4-2-5-11-21)29(33)24-14-8-9-15-26(24)36(27,34)35/h2-18,20H,19H2,1H3,(H,30,32)/t20-/m1/s1
InChIKeyOTPFQNIFPGPKRY-HXUWFJFHSA-N
XLogP5.17
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98207811
5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255510
N-butyl-5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861144
N-butyl-5-[(4-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861195
5-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861183
5-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 6619560
N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861178
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9218396
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 1178263
N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 53206956
5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861190
3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 46255396

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 92663254) is 5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide is C[C@@H](NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)c1ccccc1.
What is the InChIKey of 5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is OTPFQNIFPGPKRY-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H24N2O4S/c1-20(22-12-6-3-7-13-22)30-28(32)23-16-17-27-25(18-23)31(19-21-10-4-2-5-11-21)29(33)24-14-8-9-15-26(24)36(27,34)35/h2-18,20H,19H2,1H3,(H,30,32)/t20-/m1/s1.
What are the key properties of 5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92663254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).