2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide

C22H20N4O3S — CID 1432550

IUPAC2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)cc(OC)c1
InChIInChI=1S/C22H20N4O3S/c1-28-15-10-14(11-16(12-15)29-2)24-20(27)13-30-22-17(6-5-9-23-22)21-25-18-7-3-4-8-19(18)26-21/h3-12H,13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyYRKKZYQLPVCFIN-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.37
Rot. Bonds7

About 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide

2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 1432550) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID1432550
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)cc(OC)c1
InChIInChI=1S/C22H20N4O3S/c1-28-15-10-14(11-16(12-15)29-2)24-20(27)13-30-22-17(6-5-9-23-22)21-25-18-7-3-4-8-19(18)26-21/h3-12H,13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyYRKKZYQLPVCFIN-UHFFFAOYSA-N
XLogP4.37
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate
CID 645213
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 43817325
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1432451
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 51319417
2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 859319
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23999646
2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 3794006
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3227731
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 1432571
2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 172640669
N-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 18108001
N-[2-(1H-benzimidazol-2-yl)phenyl]-2-pyridin-4-ylsulfanylacetamide
CID 86917491

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide (CID 1432550) is 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)cc(OC)c1.
What is the InChIKey of 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is YRKKZYQLPVCFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-28-15-10-14(11-16(12-15)29-2)24-20(27)13-30-22-17(6-5-9-23-22)21-25-18-7-3-4-8-19(18)26-21/h3-12H,13H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 420.49 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 1432550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).