5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

C26H23ClN2O2S — CID 5204553

IUPAC5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2)N1CCCCC1
InChIInChI=1S/C26H23ClN2O2S/c27-21-10-4-2-8-19(21)17-29-22-16-18(25(30)28-14-6-1-7-15-28)12-13-24(22)32-23-11-5-3-9-20(23)26(29)31/h2-5,8-13,16H,1,6-7,14-15,17H2
InChIKeyXMKGHKUFNBUTOB-UHFFFAOYSA-N
MW463.00 g/mol
LogP6.28
Rot. Bonds3

About 5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (PubChem CID 5204553) has the molecular formula C26H23ClN2O2S and a molecular weight of 463.00 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
PubChem CID5204553
Molecular FormulaC26H23ClN2O2S
Molecular Weight463.00 g/mol
Exact Mass462.12
IUPAC Name5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2)N1CCCCC1
InChIInChI=1S/C26H23ClN2O2S/c27-21-10-4-2-8-19(21)17-29-22-16-18(25(30)28-14-6-1-7-15-28)12-13-24(22)32-23-11-5-3-9-20(23)26(29)31/h2-5,8-13,16H,1,6-7,14-15,17H2
InChIKeyXMKGHKUFNBUTOB-UHFFFAOYSA-N
XLogP6.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.00
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 3666829
5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 4123799
1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide
CID 4672355
N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5098361
5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 5204289
2-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 168517524
2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 4576350
5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142267
ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 50799514
N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3251612
5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142419
N-[(4-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4672367

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (CID 5204553) is 5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is O=C(c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2)N1CCCCC1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is XMKGHKUFNBUTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O2S/c27-21-10-4-2-8-19(21)17-29-22-16-18(25(30)28-14-6-1-7-15-28)12-13-24(22)32-23-11-5-3-9-20(23)26(29)31/h2-5,8-13,16H,1,6-7,14-15,17H2.
What are the key properties of 5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 463.00 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 5204553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).