4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C21H22N2O3S — CID 31854258

About 4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 31854258) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

• Compound Name: 4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
• PubChem CID: 31854258
• Molecular Formula: C21H22N2O3S
• Molecular Weight: 382.49 g/mol
• Exact Mass: 382.14
• IUPAC Name: 4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
• SMILES: O=c1cc(CSc2nnc(C3CCCCC3)o2)c2cc3c(cc2o1)CCC3
• InChI: InChI=1S/C21H22N2O3S/c24-19-11-16(17-9-14-7-4-8-15(14)10-18(17)25-19)12-27-21-23-22-20(26-21)13-5-2-1-3-6-13/h9-11,13H,1-8,12H2
• InChIKey: ITICHGJFYATXFS-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 69.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.49
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

The IUPAC name of 4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 31854258) is 4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

What is the SMILES notation for 4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

The canonical SMILES for 4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is O=c1cc(CSc2nnc(C3CCCCC3)o2)c2cc3c(cc2o1)CCC3.

What is the InChIKey of 4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

The InChIKey is ITICHGJFYATXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c24-19-11-16(17-9-14-7-4-8-15(14)10-18(17)25-19)12-27-21-23-22-20(26-21)13-5-2-1-3-6-13/h9-11,13H,1-8,12H2.

What are the key properties of 4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 382.49 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 31854258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).