1-pyrrolidin-3-ylpiperidine;4-(5-sulfanyl-2-pyridinyl)benzonitrile

C21H26N4S — CID 143369563

IUPAC1-pyrrolidin-3-ylpiperidine;4-(5-sulfanyl-2-pyridinyl)benzonitrile
SMILESC1CCN(C2CCNC2)CC1.N#Cc1ccc(-c2ccc(S)cn2)cc1
InChIInChI=1S/C12H8N2S.C9H18N2/c13-7-9-1-3-10(4-2-9)12-6-5-11(15)8-14-12;1-2-6-11(7-3-1)9-4-5-10-8-9/h1-6,8,15H;9-10H,1-8H2
InChIKeyWPVZLNNFZUHJDD-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.74
Rot. Bonds2

About 1-pyrrolidin-3-ylpiperidine;4-(5-sulfanyl-2-pyridinyl)benzonitrile

1-pyrrolidin-3-ylpiperidine;4-(5-sulfanyl-2-pyridinyl)benzonitrile (PubChem CID 143369563) has the molecular formula C21H26N4S and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-pyrrolidin-3-ylpiperidine;4-(5-sulfanyl-2-pyridinyl)benzonitrile.

Molecular Properties

Compound Name1-pyrrolidin-3-ylpiperidine;4-(5-sulfanyl-2-pyridinyl)benzonitrile
PubChem CID143369563
Molecular FormulaC21H26N4S
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC Name1-pyrrolidin-3-ylpiperidine;4-(5-sulfanyl-2-pyridinyl)benzonitrile
SMILESC1CCN(C2CCNC2)CC1.N#Cc1ccc(-c2ccc(S)cn2)cc1
InChIInChI=1S/C12H8N2S.C9H18N2/c13-7-9-1-3-10(4-2-9)12-6-5-11(15)8-14-12;1-2-6-11(7-3-1)9-4-5-10-8-9/h1-6,8,15H;9-10H,1-8H2
InChIKeyWPVZLNNFZUHJDD-UHFFFAOYSA-N
XLogP3.74
TPSA51.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-3-ylpiperidine;4-(5-sulfanyl-2-pyridinyl)benzonitrile?
The IUPAC name of 1-pyrrolidin-3-ylpiperidine;4-(5-sulfanyl-2-pyridinyl)benzonitrile (CID 143369563) is 1-pyrrolidin-3-ylpiperidine;4-(5-sulfanyl-2-pyridinyl)benzonitrile.
What is the SMILES notation for 1-pyrrolidin-3-ylpiperidine;4-(5-sulfanyl-2-pyridinyl)benzonitrile?
The canonical SMILES for 1-pyrrolidin-3-ylpiperidine;4-(5-sulfanyl-2-pyridinyl)benzonitrile is C1CCN(C2CCNC2)CC1.N#Cc1ccc(-c2ccc(S)cn2)cc1.
What is the InChIKey of 1-pyrrolidin-3-ylpiperidine;4-(5-sulfanyl-2-pyridinyl)benzonitrile?
The InChIKey is WPVZLNNFZUHJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2S.C9H18N2/c13-7-9-1-3-10(4-2-9)12-6-5-11(15)8-14-12;1-2-6-11(7-3-1)9-4-5-10-8-9/h1-6,8,15H;9-10H,1-8H2.
What are the key properties of 1-pyrrolidin-3-ylpiperidine;4-(5-sulfanyl-2-pyridinyl)benzonitrile?
1-pyrrolidin-3-ylpiperidine;4-(5-sulfanyl-2-pyridinyl)benzonitrile has a molecular weight of 366.53 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-3-ylpiperidine;4-(5-sulfanyl-2-pyridinyl)benzonitrile is sourced from PubChem (CID 143369563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).