5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

C32H28ClN3O4S — CID 46255325

IUPAC5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3S4=O)CC2)cc1
InChIInChI=1S/C32H28ClN3O4S/c1-40-26-13-11-25(12-14-26)34-16-18-35(19-17-34)31(37)23-8-15-30-28(20-23)36(21-22-6-9-24(33)10-7-22)32(38)27-4-2-3-5-29(27)41(30)39/h2-15,20H,16-19,21H2,1H3
InChIKeyQTKQGYNCHPWGAQ-UHFFFAOYSA-N
MW586.11 g/mol
LogP5.64
Rot. Bonds5

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

5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 46255325) has the molecular formula C32H28ClN3O4S and a molecular weight of 586.11 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID46255325
Molecular FormulaC32H28ClN3O4S
Molecular Weight586.11 g/mol
Exact Mass585.15
IUPAC Name5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3S4=O)CC2)cc1
InChIInChI=1S/C32H28ClN3O4S/c1-40-26-13-11-25(12-14-26)34-16-18-35(19-17-34)31(37)23-8-15-30-28(20-23)36(21-22-6-9-24(33)10-7-22)32(38)27-4-2-3-5-29(27)41(30)39/h2-15,20H,16-19,21H2,1H3
InChIKeyQTKQGYNCHPWGAQ-UHFFFAOYSA-N
XLogP5.64
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.11
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92906407
(11S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-5-[(4-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98211981
(11R)-5-[(4-fluorophenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98212059
methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 92695017
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)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98227755
(11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98207931
5-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860890
(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212027
(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662862
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860865

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 46255325) is 5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is COc1ccc(N2CCN(C(=O)c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3S4=O)CC2)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is QTKQGYNCHPWGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O4S/c1-40-26-13-11-25(12-14-26)34-16-18-35(19-17-34)31(37)23-8-15-30-28(20-23)36(21-22-6-9-24(33)10-7-22)32(38)27-4-2-3-5-29(27)41(30)39/h2-15,20H,16-19,21H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 586.11 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 46255325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).