5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one

C29H27N3O5S — CID 53095598

IUPAC5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
SMILESCOc1cc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CCCC3)no2)cc(OC)c1OC
InChIInChI=1S/C29H27N3O5S/c1-34-22-14-18(15-23(35-2)26(22)36-3)28-30-27(31-37-28)17-12-13-21-25(16-17)38-24-11-7-6-10-20(24)29(33)32(21)19-8-4-5-9-19/h6-7,10-16,19H,4-5,8-9H2,1-3H3
InChIKeyVNAHTNZMENMVFE-UHFFFAOYSA-N
MW529.62 g/mol
LogP6.48
Rot. Bonds6

About 5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one

5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095598) has the molecular formula C29H27N3O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is 5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
PubChem CID53095598
Molecular FormulaC29H27N3O5S
Molecular Weight529.62 g/mol
Exact Mass529.17
IUPAC Name5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
SMILESCOc1cc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CCCC3)no2)cc(OC)c1OC
InChIInChI=1S/C29H27N3O5S/c1-34-22-14-18(15-23(35-2)26(22)36-3)28-30-27(31-37-28)17-12-13-21-25(16-17)38-24-11-7-6-10-20(24)29(33)32(21)19-8-4-5-9-19/h6-7,10-16,19H,4-5,8-9H2,1-3H3
InChIKeyVNAHTNZMENMVFE-UHFFFAOYSA-N
XLogP6.48
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (CID 53095598) is 5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is COc1cc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CCCC3)no2)cc(OC)c1OC.
What is the InChIKey of 5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is VNAHTNZMENMVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5S/c1-34-22-14-18(15-23(35-2)26(22)36-3)28-30-27(31-37-28)17-12-13-21-25(16-17)38-24-11-7-6-10-20(24)29(33)32(21)19-8-4-5-9-19/h6-7,10-16,19H,4-5,8-9H2,1-3H3.
What are the key properties of 5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 529.62 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).