N-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide

C26H24N4OS — CID 3939767

IUPACN-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(C#N)cc1
InChIInChI=1S/C26H24N4OS/c1-32-16-15-23(29-26(31)21-7-3-2-4-8-21)25-28-22-9-5-6-10-24(22)30(25)18-20-13-11-19(17-27)12-14-20/h2-14,23H,15-16,18H2,1H3,(H,29,31)
InChIKeyDHNKGZRZFTXMAC-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.18
Rot. Bonds8

About N-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide

N-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide (PubChem CID 3939767) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide.

Molecular Properties

Compound NameN-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide
PubChem CID3939767
Molecular FormulaC26H24N4OS
Molecular Weight440.57 g/mol
Exact Mass440.17
IUPAC NameN-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(C#N)cc1
InChIInChI=1S/C26H24N4OS/c1-32-16-15-23(29-26(31)21-7-3-2-4-8-21)25-28-22-9-5-6-10-24(22)30(25)18-20-13-11-19(17-27)12-14-20/h2-14,23H,15-16,18H2,1H3,(H,29,31)
InChIKeyDHNKGZRZFTXMAC-UHFFFAOYSA-N
XLogP5.18
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide?
The IUPAC name of N-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide (CID 3939767) is N-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide.
What is the SMILES notation for N-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide?
The canonical SMILES for N-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide is CSCCC(NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(C#N)cc1.
What is the InChIKey of N-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide?
The InChIKey is DHNKGZRZFTXMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-32-16-15-23(29-26(31)21-7-3-2-4-8-21)25-28-22-9-5-6-10-24(22)30(25)18-20-13-11-19(17-27)12-14-20/h2-14,23H,15-16,18H2,1H3,(H,29,31).
What are the key properties of N-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide?
N-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide has a molecular weight of 440.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-3-methylsulfanylpropyl]benzamide is sourced from PubChem (CID 3939767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).