3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

C35H34N2O3S — CID 46255364

IUPAC3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc32)c1
InChIInChI=1S/C35H34N2O3S/c1-24-12-13-25(2)29(20-24)23-37-31-22-28(14-15-33(31)41(40)32-11-7-6-10-30(32)35(37)39)34(38)36-18-16-27(17-19-36)21-26-8-4-3-5-9-26/h3-15,20,22,27H,16-19,21,23H2,1-2H3
InChIKeyVAPBSWXJQCARBV-UHFFFAOYSA-N
MW562.74 g/mol
LogP6.73
Rot. Bonds5

About 3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 46255364) has the molecular formula C35H34N2O3S and a molecular weight of 562.74 g/mol. Its IUPAC name is 3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID46255364
Molecular FormulaC35H34N2O3S
Molecular Weight562.74 g/mol
Exact Mass562.23
IUPAC Name3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc32)c1
InChIInChI=1S/C35H34N2O3S/c1-24-12-13-25(2)29(20-24)23-37-31-22-28(14-15-33(31)41(40)32-11-7-6-10-30(32)35(37)39)34(38)36-18-16-27(17-19-36)21-26-8-4-3-5-9-26/h3-15,20,22,27H,16-19,21,23H2,1-2H3
InChIKeyVAPBSWXJQCARBV-UHFFFAOYSA-N
XLogP6.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one with MolForge

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Related Compounds

(11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98207931
5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255366
(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 93159907
(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212117
(11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98208332
(11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92662789
(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212027
5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 20860997
(11R)-5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92663078
(11S)-5-[(2,5-dimethylphenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663068
(11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92663084
(11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662796

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 46255364) is 3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc32)c1.
What is the InChIKey of 3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is VAPBSWXJQCARBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3S/c1-24-12-13-25(2)29(20-24)23-37-31-22-28(14-15-33(31)41(40)32-11-7-6-10-30(32)35(37)39)34(38)36-18-16-27(17-19-36)21-26-8-4-3-5-9-26/h3-15,20,22,27H,16-19,21,23H2,1-2H3.
What are the key properties of 3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 562.74 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 46255364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).