trans-(1S,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile

C16H17N3O3S — CID 125139378

About trans-(1S,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile

trans-(1S,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile (PubChem CID 125139378) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile
• PubChem CID: 125139378
• Molecular Formula: C16H17N3O3S
• Molecular Weight: 331.40 g/mol
• Exact Mass: 331.10
• IUPAC Name: trans-(1S,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile
• SMILES: COc1ccc(-c2nnc(S[C@H]3CC[C@H](C#N)C3)o2)cc1OC
• InChI: InChI=1S/C16H17N3O3S/c1-20-13-6-4-11(8-14(13)21-2)15-18-19-16(22-15)23-12-5-3-10(7-12)9-17/h4,6,8,10,12H,3,5,7H2,1-2H3/t10-,12-/m0/s1
• InChIKey: XPYUWBSLJYJHBX-JQWIXIFHSA-N
• XLogP: 3.54
• TPSA: 81.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.40
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile?

The IUPAC name of trans-(1S,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile (CID 125139378) is trans-(1S,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile.

What is the SMILES notation for trans-(1S,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile?

The canonical SMILES for trans-(1S,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile is COc1ccc(-c2nnc(S[C@H]3CC[C@H](C#N)C3)o2)cc1OC.

What is the InChIKey of trans-(1S,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile?

The InChIKey is XPYUWBSLJYJHBX-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-20-13-6-4-11(8-14(13)21-2)15-18-19-16(22-15)23-12-5-3-10(7-12)9-17/h4,6,8,10,12H,3,5,7H2,1-2H3/t10-,12-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile?

trans-(1S,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile has a molecular weight of 331.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 125139378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).