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

C33H31N3O4S — CID 46255396

IUPAC3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
SMILESCc1cccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc32)c1
InChIInChI=1S/C33H31N3O4S/c1-24-8-7-11-26(20-24)23-36-29-21-27(14-15-31(29)41(39,40)30-13-6-5-12-28(30)33(36)38)32(37)35-18-16-34(17-19-35)22-25-9-3-2-4-10-25/h2-15,20-21H,16-19,22-23H2,1H3
InChIKeyDBICZDWXTDIFGI-UHFFFAOYSA-N
MW565.70 g/mol
LogP4.95
Rot. Bonds5

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

3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 46255396) has the molecular formula C33H31N3O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID46255396
Molecular FormulaC33H31N3O4S
Molecular Weight565.70 g/mol
Exact Mass565.20
IUPAC Name3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
SMILESCc1cccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc32)c1
InChIInChI=1S/C33H31N3O4S/c1-24-8-7-11-26(20-24)23-36-29-21-27(14-15-31(29)41(39,40)30-13-6-5-12-28(30)33(36)38)32(37)35-18-16-34(17-19-35)22-25-9-3-2-4-10-25/h2-15,20-21H,16-19,22-23H2,1H3
InChIKeyDBICZDWXTDIFGI-UHFFFAOYSA-N
XLogP4.95
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-benzylpiperazine-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-(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
5-benzyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 46255498
(11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98227755
N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 53206956
5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663254
ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate
CID 98212442
5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 46255438
ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate
CID 46374051
4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4002457
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one (CID 46255396) is 3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 3-(4-benzylpiperazine-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)N4CCN(Cc5ccccc5)CC4)cc32)c1.
What is the InChIKey of 3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is DBICZDWXTDIFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O4S/c1-24-8-7-11-26(20-24)23-36-29-21-27(14-15-31(29)41(39,40)30-13-6-5-12-28(30)33(36)38)32(37)35-18-16-34(17-19-35)22-25-9-3-2-4-10-25/h2-15,20-21H,16-19,22-23H2,1H3.
What are the key properties of 3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 565.70 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 46255396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).