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

C33H30ClN3O4S — CID 98227806

IUPAC5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
SMILESCc1cccc(N2CCN(C(=O)c3ccc4c(c3)N(Cc3cccc(Cl)c3)C(=O)c3ccccc3S4(=O)=O)C[C@H]2C)c1
InChIInChI=1S/C33H30ClN3O4S/c1-22-7-5-10-27(17-22)36-16-15-35(20-23(36)2)32(38)25-13-14-31-29(19-25)37(21-24-8-6-9-26(34)18-24)33(39)28-11-3-4-12-30(28)42(31,40)41/h3-14,17-19,23H,15-16,20-21H2,1-2H3/t23-/m1/s1
InChIKeyXCPJVUGWBLRBNK-HSZRJFAPSA-N
MW600.14 g/mol
LogP5.99
Rot. Bonds4

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

5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 98227806) has the molecular formula C33H30ClN3O4S and a molecular weight of 600.14 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID98227806
Molecular FormulaC33H30ClN3O4S
Molecular Weight600.14 g/mol
Exact Mass599.16
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
SMILESCc1cccc(N2CCN(C(=O)c3ccc4c(c3)N(Cc3cccc(Cl)c3)C(=O)c3ccccc3S4(=O)=O)C[C@H]2C)c1
InChIInChI=1S/C33H30ClN3O4S/c1-22-7-5-10-27(17-22)36-16-15-35(20-23(36)2)32(38)25-13-14-31-29(19-25)37(21-24-8-6-9-26(34)18-24)33(39)28-11-3-4-12-30(28)42(31,40)41/h3-14,17-19,23H,15-16,20-21H2,1-2H3/t23-/m1/s1
InChIKeyXCPJVUGWBLRBNK-HSZRJFAPSA-N
XLogP5.99
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.14
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 20861105
3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 46255396
5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 20861106
ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate
CID 98212442
ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate
CID 46374051
5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 95712987
(2E)-2-[[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374362
5-benzyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 46255498
5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4131230
(8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22434743
N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4296042
(11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98227755

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 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) is 5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one is Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)N(Cc3cccc(Cl)c3)C(=O)c3ccccc3S4(=O)=O)C[C@H]2C)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is XCPJVUGWBLRBNK-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H30ClN3O4S/c1-22-7-5-10-27(17-22)36-16-15-35(20-23(36)2)32(38)25-13-14-31-29(19-25)37(21-24-8-6-9-26(34)18-24)33(39)28-11-3-4-12-30(28)42(31,40)41/h3-14,17-19,23H,15-16,20-21H2,1-2H3/t23-/m1/s1.
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 600.14 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 98227806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).