5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

C27H26N2O4S — CID 20861106

IUPAC5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
SMILESCc1cccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CCCCC4)cc32)c1
InChIInChI=1S/C27H26N2O4S/c1-19-8-7-9-20(16-19)18-29-23-17-21(26(30)28-14-5-2-6-15-28)12-13-25(23)34(32,33)24-11-4-3-10-22(24)27(29)31/h3-4,7-13,16-17H,2,5-6,14-15,18H2,1H3
InChIKeyRPWACCDGQQPUFT-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.61
Rot. Bonds3

About 5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (PubChem CID 20861106) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
PubChem CID20861106
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
SMILESCc1cccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CCCCC4)cc32)c1
InChIInChI=1S/C27H26N2O4S/c1-19-8-7-9-20(16-19)18-29-23-17-21(26(30)28-14-5-2-6-15-28)12-13-25(23)34(32,33)24-11-4-3-10-22(24)27(29)31/h3-4,7-13,16-17H,2,5-6,14-15,18H2,1H3
InChIKeyRPWACCDGQQPUFT-UHFFFAOYSA-N
XLogP4.61
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one with MolForge

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Related Compounds

3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 46255396
3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 20861105
5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 98227806
ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate
CID 98212442
5-benzyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 46255498
N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 53206956
5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 95712987
ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate
CID 46374051
5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 46255438
4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070495
5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663254
N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4296042

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (CID 20861106) is 5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is Cc1cccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CCCCC4)cc32)c1.
What is the InChIKey of 5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is RPWACCDGQQPUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-19-8-7-9-20(16-19)18-29-23-17-21(26(30)28-14-5-2-6-15-28)12-13-25(23)34(32,33)24-11-4-3-10-22(24)27(29)31/h3-4,7-13,16-17H,2,5-6,14-15,18H2,1H3.
What are the key properties of 5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 474.58 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 20861106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).