N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide

C20H22N4OS — CID 77496241

IUPACN-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESN#Cc1cc(-c2ccsc2)ccc1N1CCC(NC(=O)C2CCCN2)C1
InChIInChI=1S/C20H22N4OS/c21-11-16-10-14(15-6-9-26-13-15)3-4-19(16)24-8-5-17(12-24)23-20(25)18-2-1-7-22-18/h3-4,6,9-10,13,17-18,22H,1-2,5,7-8,12H2,(H,23,25)
InChIKeyGEJQUYHDOYULCO-UHFFFAOYSA-N
MW366.49 g/mol
LogP2.73
Rot. Bonds4

About N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide

N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 77496241) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID77496241
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESN#Cc1cc(-c2ccsc2)ccc1N1CCC(NC(=O)C2CCCN2)C1
InChIInChI=1S/C20H22N4OS/c21-11-16-10-14(15-6-9-26-13-15)3-4-19(16)24-8-5-17(12-24)23-20(25)18-2-1-7-22-18/h3-4,6,9-10,13,17-18,22H,1-2,5,7-8,12H2,(H,23,25)
InChIKeyGEJQUYHDOYULCO-UHFFFAOYSA-N
XLogP2.73
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide (CID 77496241) is N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide is N#Cc1cc(-c2ccsc2)ccc1N1CCC(NC(=O)C2CCCN2)C1.
What is the InChIKey of N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is GEJQUYHDOYULCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c21-11-16-10-14(15-6-9-26-13-15)3-4-19(16)24-8-5-17(12-24)23-20(25)18-2-1-7-22-18/h3-4,6,9-10,13,17-18,22H,1-2,5,7-8,12H2,(H,23,25).
What are the key properties of N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 77496241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).