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

C30H26N4O3S — CID 95117383

IUPAC5-cyclopentyl-2-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1C[C@@H](c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CCCC3)no2)CN1c1ccccc1
InChIInChI=1S/C30H26N4O3S/c35-27-17-20(18-33(27)21-8-2-1-3-9-21)29-31-28(32-37-29)19-14-15-24-26(16-19)38-25-13-7-6-12-23(25)30(36)34(24)22-10-4-5-11-22/h1-3,6-9,12-16,20,22H,4-5,10-11,17-18H2/t20-/m1/s1
InChIKeyNHYWHVDJMADEPV-HXUWFJFHSA-N
MW522.63 g/mol
LogP6.31
Rot. Bonds4

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

5-cyclopentyl-2-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 95117383) has the molecular formula C30H26N4O3S and a molecular weight of 522.63 g/mol. Its IUPAC name is 5-cyclopentyl-2-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-cyclopentyl-2-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
PubChem CID95117383
Molecular FormulaC30H26N4O3S
Molecular Weight522.63 g/mol
Exact Mass522.17
IUPAC Name5-cyclopentyl-2-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1C[C@@H](c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CCCC3)no2)CN1c1ccccc1
InChIInChI=1S/C30H26N4O3S/c35-27-17-20(18-33(27)21-8-2-1-3-9-21)29-31-28(32-37-29)19-14-15-24-26(16-19)38-25-13-7-6-12-23(25)30(36)34(24)22-10-4-5-11-22/h1-3,6-9,12-16,20,22H,4-5,10-11,17-18H2/t20-/m1/s1
InChIKeyNHYWHVDJMADEPV-HXUWFJFHSA-N
XLogP6.31
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-2-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 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) is 5-cyclopentyl-2-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-cyclopentyl-2-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-cyclopentyl-2-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is O=C1C[C@@H](c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CCCC3)no2)CN1c1ccccc1.
What is the InChIKey of 5-cyclopentyl-2-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is NHYWHVDJMADEPV-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H26N4O3S/c35-27-17-20(18-33(27)21-8-2-1-3-9-21)29-31-28(32-37-29)19-14-15-24-26(16-19)38-25-13-7-6-12-23(25)30(36)34(24)22-10-4-5-11-22/h1-3,6-9,12-16,20,22H,4-5,10-11,17-18H2/t20-/m1/s1.
What are the key properties of 5-cyclopentyl-2-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
5-cyclopentyl-2-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 522.63 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-2-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 95117383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).