5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

C26H23ClN2O4S — CID 4131229

IUPAC5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O)N1CCCCC1
InChIInChI=1S/C26H23ClN2O4S/c27-20-8-6-7-18(15-20)17-29-22-16-19(25(30)28-13-4-1-5-14-28)11-12-24(22)34(32,33)23-10-3-2-9-21(23)26(29)31/h2-3,6-12,15-16H,1,4-5,13-14,17H2
InChIKeySYSGIBYHKIKXEC-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.96
Rot. Bonds3

About 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (PubChem CID 4131229) has the molecular formula C26H23ClN2O4S and a molecular weight of 495.00 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
PubChem CID4131229
Molecular FormulaC26H23ClN2O4S
Molecular Weight495.00 g/mol
Exact Mass494.11
IUPAC Name5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O)N1CCCCC1
InChIInChI=1S/C26H23ClN2O4S/c27-20-8-6-7-18(15-20)17-29-22-16-19(25(30)28-13-4-1-5-14-28)11-12-24(22)34(32,33)23-10-3-2-9-21(23)26(29)31/h2-3,6-12,15-16H,1,4-5,13-14,17H2
InChIKeySYSGIBYHKIKXEC-UHFFFAOYSA-N
XLogP4.96
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (CID 4131229) is 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O)N1CCCCC1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is SYSGIBYHKIKXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4S/c27-20-8-6-7-18(15-20)17-29-22-16-19(25(30)28-13-4-1-5-14-28)11-12-24(22)34(32,33)23-10-3-2-9-21(23)26(29)31/h2-3,6-12,15-16H,1,4-5,13-14,17H2.
What are the key properties of 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 495.00 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 4131229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).