3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one

C29H30N2O4S — CID 20861105

IUPAC3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
SMILESCc1cccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CC(C)CC(C)C4)cc32)c1
InChIInChI=1S/C29H30N2O4S/c1-19-7-6-8-22(14-19)18-31-25-15-23(28(32)30-16-20(2)13-21(3)17-30)11-12-27(25)36(34,35)26-10-5-4-9-24(26)29(31)33/h4-12,14-15,20-21H,13,16-18H2,1-3H3
InChIKeyCVPBRVJLXKOVQI-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.11
Rot. Bonds3

About 3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one

3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 20861105) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID20861105
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Name3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
SMILESCc1cccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CC(C)CC(C)C4)cc32)c1
InChIInChI=1S/C29H30N2O4S/c1-19-7-6-8-22(14-19)18-31-25-15-23(28(32)30-16-20(2)13-21(3)17-30)11-12-27(25)36(34,35)26-10-5-4-9-24(26)29(31)33/h4-12,14-15,20-21H,13,16-18H2,1-3H3
InChIKeyCVPBRVJLXKOVQI-UHFFFAOYSA-N
XLogP5.11
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 20861106
3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 46255396
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
N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 53206956
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
ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate
CID 46374051
(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 93159907
5-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 6619560
(11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92662789
5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663254
5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 95712987

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one (CID 20861105) is 3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one is Cc1cccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CC(C)CC(C)C4)cc32)c1.
What is the InChIKey of 3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is CVPBRVJLXKOVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-19-7-6-8-22(14-19)18-31-25-15-23(28(32)30-16-20(2)13-21(3)17-30)11-12-27(25)36(34,35)26-10-5-4-9-24(26)29(31)33/h4-12,14-15,20-21H,13,16-18H2,1-3H3.
What are the key properties of 3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 502.64 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 20861105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).