1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide

C22H22N4O2S — CID 51594742

IUPAC1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide
SMILESCCn1c(=O)n(CC)c2cc(C(=O)N[C@H](c3ccncc3)c3cccs3)ccc21
InChIInChI=1S/C22H22N4O2S/c1-3-25-17-8-7-16(14-18(17)26(4-2)22(25)28)21(27)24-20(19-6-5-13-29-19)15-9-11-23-12-10-15/h5-14,20H,3-4H2,1-2H3,(H,24,27)/t20-/m1/s1
InChIKeyKHQSUTIJBJWGPC-HXUWFJFHSA-N
MW406.51 g/mol
LogP3.82
Rot. Bonds6

About 1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide

1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide (PubChem CID 51594742) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide
PubChem CID51594742
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide
SMILESCCn1c(=O)n(CC)c2cc(C(=O)N[C@H](c3ccncc3)c3cccs3)ccc21
InChIInChI=1S/C22H22N4O2S/c1-3-25-17-8-7-16(14-18(17)26(4-2)22(25)28)21(27)24-20(19-6-5-13-29-19)15-9-11-23-12-10-15/h5-14,20H,3-4H2,1-2H3,(H,24,27)/t20-/m1/s1
InChIKeyKHQSUTIJBJWGPC-HXUWFJFHSA-N
XLogP3.82
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide (CID 51594742) is 1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide is CCn1c(=O)n(CC)c2cc(C(=O)N[C@H](c3ccncc3)c3cccs3)ccc21.
What is the InChIKey of 1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide?
The InChIKey is KHQSUTIJBJWGPC-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-3-25-17-8-7-16(14-18(17)26(4-2)22(25)28)21(27)24-20(19-6-5-13-29-19)15-9-11-23-12-10-15/h5-14,20H,3-4H2,1-2H3,(H,24,27)/t20-/m1/s1.
What are the key properties of 1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide?
1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 51594742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).