3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(2-thiophen-2-ylethylamino)-1H-pyridin-2-one

C22H20N6OS — CID 135681672

IUPAC3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(2-thiophen-2-ylethylamino)-1H-pyridin-2-one
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCCc4cccs4)cc[nH]c3=O)nc12
InChIInChI=1S/C22H20N6OS/c1-14-11-15(28-9-8-23-13-28)12-18-20(14)27-21(26-18)19-17(5-7-25-22(19)29)24-6-4-16-3-2-10-30-16/h2-3,5,7-13H,4,6H2,1H3,(H,26,27)(H2,24,25,29)
InChIKeyBFNPSCVQRMUDIX-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.13
Rot. Bonds6

About 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(2-thiophen-2-ylethylamino)-1H-pyridin-2-one

3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(2-thiophen-2-ylethylamino)-1H-pyridin-2-one (PubChem CID 135681672) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(2-thiophen-2-ylethylamino)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(2-thiophen-2-ylethylamino)-1H-pyridin-2-one
PubChem CID135681672
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(2-thiophen-2-ylethylamino)-1H-pyridin-2-one
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCCc4cccs4)cc[nH]c3=O)nc12
InChIInChI=1S/C22H20N6OS/c1-14-11-15(28-9-8-23-13-28)12-18-20(14)27-21(26-18)19-17(5-7-25-22(19)29)24-6-4-16-3-2-10-30-16/h2-3,5,7-13H,4,6H2,1H3,(H,26,27)(H2,24,25,29)
InChIKeyBFNPSCVQRMUDIX-UHFFFAOYSA-N
XLogP4.13
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(2-thiophen-2-ylethylamino)-1H-pyridin-2-one?
The IUPAC name of 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(2-thiophen-2-ylethylamino)-1H-pyridin-2-one (CID 135681672) is 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(2-thiophen-2-ylethylamino)-1H-pyridin-2-one.
What is the SMILES notation for 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(2-thiophen-2-ylethylamino)-1H-pyridin-2-one?
The canonical SMILES for 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(2-thiophen-2-ylethylamino)-1H-pyridin-2-one is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCCc4cccs4)cc[nH]c3=O)nc12.
What is the InChIKey of 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(2-thiophen-2-ylethylamino)-1H-pyridin-2-one?
The InChIKey is BFNPSCVQRMUDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-14-11-15(28-9-8-23-13-28)12-18-20(14)27-21(26-18)19-17(5-7-25-22(19)29)24-6-4-16-3-2-10-30-16/h2-3,5,7-13H,4,6H2,1H3,(H,26,27)(H2,24,25,29).
What are the key properties of 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(2-thiophen-2-ylethylamino)-1H-pyridin-2-one?
3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(2-thiophen-2-ylethylamino)-1H-pyridin-2-one has a molecular weight of 416.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(2-thiophen-2-ylethylamino)-1H-pyridin-2-one is sourced from PubChem (CID 135681672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).