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

C26H24ClN3O3S — CID 5307147

IUPAC5-[(4-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3=O)CC1
InChIInChI=1S/C26H24ClN3O3S/c1-28-12-14-29(15-13-28)25(31)19-8-11-24-22(16-19)30(17-18-6-9-20(27)10-7-18)26(32)21-4-2-3-5-23(21)34(24)33/h2-11,16H,12-15,17H2,1H3
InChIKeyGYOMZMSOINRJJU-UHFFFAOYSA-N
MW494.02 g/mol
LogP4.05
Rot. Bonds3

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

5-[(4-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 5307147) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID5307147
Molecular FormulaC26H24ClN3O3S
Molecular Weight494.02 g/mol
Exact Mass493.12
IUPAC Name5-[(4-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3=O)CC1
InChIInChI=1S/C26H24ClN3O3S/c1-28-12-14-29(15-13-28)25(31)19-8-11-24-22(16-19)30(17-18-6-9-20(27)10-7-18)26(32)21-4-2-3-5-23(21)34(24)33/h2-11,16H,12-15,17H2,1H3
InChIKeyGYOMZMSOINRJJU-UHFFFAOYSA-N
XLogP4.05
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.02
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 5307147) is 5-[(4-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one is CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3=O)CC1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is GYOMZMSOINRJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c1-28-12-14-29(15-13-28)25(31)19-8-11-24-22(16-19)30(17-18-6-9-20(27)10-7-18)26(32)21-4-2-3-5-23(21)34(24)33/h2-11,16H,12-15,17H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one?
5-[(4-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 494.02 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 5307147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).