2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one

C26H20ClN3O2S — CID 53095632

IUPAC2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one
SMILESO=C1c2ccccc2Sc2cc(-c3noc(-c4ccccc4Cl)n3)ccc2N1C1CCCC1
InChIInChI=1S/C26H20ClN3O2S/c27-20-11-5-3-9-18(20)25-28-24(29-32-25)16-13-14-21-23(15-16)33-22-12-6-4-10-19(22)26(31)30(21)17-7-1-2-8-17/h3-6,9-15,17H,1-2,7-8H2
InChIKeyJKHYMKPZULVAPQ-UHFFFAOYSA-N
MW473.99 g/mol
LogP7.11
Rot. Bonds3

About 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one

2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095632) has the molecular formula C26H20ClN3O2S and a molecular weight of 473.99 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID53095632
Molecular FormulaC26H20ClN3O2S
Molecular Weight473.99 g/mol
Exact Mass473.10
IUPAC Name2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one
SMILESO=C1c2ccccc2Sc2cc(-c3noc(-c4ccccc4Cl)n3)ccc2N1C1CCCC1
InChIInChI=1S/C26H20ClN3O2S/c27-20-11-5-3-9-18(20)25-28-24(29-32-25)16-13-14-21-23(15-16)33-22-12-6-4-10-19(22)26(31)30(21)17-7-1-2-8-17/h3-6,9-15,17H,1-2,7-8H2
InChIKeyJKHYMKPZULVAPQ-UHFFFAOYSA-N
XLogP7.11
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one
CID 53095577
5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095589
5-cyclopentyl-2-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095586
5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095598
4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 53030983
5-cyclopropyl-2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095575
5-cyclopentyl-2-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 95117383
5-cyclopentyl-2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095628
5-cyclopentyl-2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095593
N-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 50808279
5-cyclopropyl-2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095572
N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 50808303

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one (CID 53095632) is 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one is O=C1c2ccccc2Sc2cc(-c3noc(-c4ccccc4Cl)n3)ccc2N1C1CCCC1.
What is the InChIKey of 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is JKHYMKPZULVAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O2S/c27-20-11-5-3-9-18(20)25-28-24(29-32-25)16-13-14-21-23(15-16)33-22-12-6-4-10-19(22)26(31)30(21)17-7-1-2-8-17/h3-6,9-15,17H,1-2,7-8H2.
What are the key properties of 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one?
2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 473.99 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).