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

C28H25N3O2S — CID 53095589

IUPAC5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
SMILESCc1cc(C)cc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CCCC3)no2)c1
InChIInChI=1S/C28H25N3O2S/c1-17-13-18(2)15-20(14-17)27-29-26(30-33-27)19-11-12-23-25(16-19)34-24-10-6-5-9-22(24)28(32)31(23)21-7-3-4-8-21/h5-6,9-16,21H,3-4,7-8H2,1-2H3
InChIKeyRNTNSMNMURKINZ-UHFFFAOYSA-N
MW467.59 g/mol
LogP7.07
Rot. Bonds3

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

5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095589) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is 5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
PubChem CID53095589
Molecular FormulaC28H25N3O2S
Molecular Weight467.59 g/mol
Exact Mass467.17
IUPAC Name5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
SMILESCc1cc(C)cc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CCCC3)no2)c1
InChIInChI=1S/C28H25N3O2S/c1-17-13-18(2)15-20(14-17)27-29-26(30-33-27)19-11-12-23-25(16-19)34-24-10-6-5-9-22(24)28(32)31(23)21-7-3-4-8-21/h5-6,9-16,21H,3-4,7-8H2,1-2H3
InChIKeyRNTNSMNMURKINZ-UHFFFAOYSA-N
XLogP7.07
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (CID 53095589) is 5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is Cc1cc(C)cc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CCCC3)no2)c1.
What is the InChIKey of 5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is RNTNSMNMURKINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-17-13-18(2)15-20(14-17)27-29-26(30-33-27)19-11-12-23-25(16-19)34-24-10-6-5-9-22(24)28(32)31(23)21-7-3-4-8-21/h5-6,9-16,21H,3-4,7-8H2,1-2H3.
What are the key properties of 5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 467.59 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).