2-(2-cyanophenyl)sulfanyl-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide

C27H22N4OS — CID 60525249

IUPAC2-(2-cyanophenyl)sulfanyl-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)Nc1cccc(-c2cn3c(n2)CCCC3)c1
InChIInChI=1S/C27H22N4OS/c28-17-20-8-1-3-12-24(20)33-25-13-4-2-11-22(25)27(32)29-21-10-7-9-19(16-21)23-18-31-15-6-5-14-26(31)30-23/h1-4,7-13,16,18H,5-6,14-15H2,(H,29,32)
InChIKeyJZGHZXDCWFWGEO-UHFFFAOYSA-N
MW450.57 g/mol
LogP6.16
Rot. Bonds5

About 2-(2-cyanophenyl)sulfanyl-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide

2-(2-cyanophenyl)sulfanyl-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide (PubChem CID 60525249) has the molecular formula C27H22N4OS and a molecular weight of 450.57 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfanyl-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfanyl-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide
PubChem CID60525249
Molecular FormulaC27H22N4OS
Molecular Weight450.57 g/mol
Exact Mass450.15
IUPAC Name2-(2-cyanophenyl)sulfanyl-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)Nc1cccc(-c2cn3c(n2)CCCC3)c1
InChIInChI=1S/C27H22N4OS/c28-17-20-8-1-3-12-24(20)33-25-13-4-2-11-22(25)27(32)29-21-10-7-9-19(16-21)23-18-31-15-6-5-14-26(31)30-23/h1-4,7-13,16,18H,5-6,14-15H2,(H,29,32)
InChIKeyJZGHZXDCWFWGEO-UHFFFAOYSA-N
XLogP6.16
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide?
The IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide (CID 60525249) is 2-(2-cyanophenyl)sulfanyl-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide.
What is the SMILES notation for 2-(2-cyanophenyl)sulfanyl-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide?
The canonical SMILES for 2-(2-cyanophenyl)sulfanyl-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide is N#Cc1ccccc1Sc1ccccc1C(=O)Nc1cccc(-c2cn3c(n2)CCCC3)c1.
What is the InChIKey of 2-(2-cyanophenyl)sulfanyl-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide?
The InChIKey is JZGHZXDCWFWGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4OS/c28-17-20-8-1-3-12-24(20)33-25-13-4-2-11-22(25)27(32)29-21-10-7-9-19(16-21)23-18-31-15-6-5-14-26(31)30-23/h1-4,7-13,16,18H,5-6,14-15H2,(H,29,32).
What are the key properties of 2-(2-cyanophenyl)sulfanyl-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide?
2-(2-cyanophenyl)sulfanyl-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide has a molecular weight of 450.57 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)sulfanyl-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide is sourced from PubChem (CID 60525249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).