4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile

C19H19N3OS — CID 146107246

IUPAC4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCSc2ccc(C(=O)N3CCCC3)cn2)cc1
InChIInChI=1S/C19H19N3OS/c20-13-16-5-3-15(4-6-16)9-12-24-18-8-7-17(14-21-18)19(23)22-10-1-2-11-22/h3-8,14H,1-2,9-12H2
InChIKeyPXDJIFZYVGXGOK-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.52
Rot. Bonds5

About 4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile

4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile (PubChem CID 146107246) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile
PubChem CID146107246
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCSc2ccc(C(=O)N3CCCC3)cn2)cc1
InChIInChI=1S/C19H19N3OS/c20-13-16-5-3-15(4-6-16)9-12-24-18-8-7-17(14-21-18)19(23)22-10-1-2-11-22/h3-8,14H,1-2,9-12H2
InChIKeyPXDJIFZYVGXGOK-UHFFFAOYSA-N
XLogP3.52
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile (CID 146107246) is 4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile is N#Cc1ccc(CCSc2ccc(C(=O)N3CCCC3)cn2)cc1.
What is the InChIKey of 4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile?
The InChIKey is PXDJIFZYVGXGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c20-13-16-5-3-15(4-6-16)9-12-24-18-8-7-17(14-21-18)19(23)22-10-1-2-11-22/h3-8,14H,1-2,9-12H2.
What are the key properties of 4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile?
4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile has a molecular weight of 337.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile is sourced from PubChem (CID 146107246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).