(3R)-1-[[8-cyano-2-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]sulfanyl]-N-methylpyrrolidine-3-carboxamide

About (3R)-1-[[8-cyano-2-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]sulfanyl]-N-methylpyrrolidine-3-carboxamide

(3R)-1-[[8-cyano-2-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]sulfanyl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 167201390) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is (3R)-1-[[8-cyano-2-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]sulfanyl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name	(3R)-1-[[8-cyano-2-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]sulfanyl]-N-methylpyrrolidine-3-carboxamide
PubChem CID	167201390
Molecular Formula	C25H26N4O2S
Molecular Weight	446.58 g/mol
Exact Mass	446.18
IUPAC Name	(3R)-1-[[8-cyano-2-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]sulfanyl]-N-methylpyrrolidine-3-carboxamide
SMILES	CNC(=O)[C@@H]1CCN(SC2CCc3c2cc2nc(-c4cccc(C)c4C)oc2c3C#N)C1
InChI	InChI=1S/C25H26N4O2S/c1-14-5-4-6-17(15(14)2)25-28-21-11-19-18(20(12-26)23(21)31-25)7-8-22(19)32-29-10-9-16(13-29)24(30)27-3/h4-6,11,16,22H,7-10,13H2,1-3H3,(H,27,30)/t16-,22?/m1/s1
InChIKey	GPVAEUSBYHGTPW-XESZBRCGSA-N
XLogP	4.69
TPSA	82.16 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[8-cyano-2-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]sulfanyl]-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-[[8-cyano-2-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]sulfanyl]-N-methylpyrrolidine-3-carboxamide (CID 167201390) is (3R)-1-[[8-cyano-2-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]sulfanyl]-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[[8-cyano-2-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]sulfanyl]-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-[[8-cyano-2-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]sulfanyl]-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CCN(SC2CCc3c2cc2nc(-c4cccc(C)c4C)oc2c3C#N)C1.

What is the InChIKey of (3R)-1-[[8-cyano-2-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]sulfanyl]-N-methylpyrrolidine-3-carboxamide?

The InChIKey is GPVAEUSBYHGTPW-XESZBRCGSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-14-5-4-6-17(15(14)2)25-28-21-11-19-18(20(12-26)23(21)31-25)7-8-22(19)32-29-10-9-16(13-29)24(30)27-3/h4-6,11,16,22H,7-10,13H2,1-3H3,(H,27,30)/t16-,22?/m1/s1.

What are the key properties of (3R)-1-[[8-cyano-2-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]sulfanyl]-N-methylpyrrolidine-3-carboxamide?

(3R)-1-[[8-cyano-2-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]sulfanyl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[8-cyano-2-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]sulfanyl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 167201390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).