N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide

C23H20N4O3S — CID 3231100

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide
SMILESCc1ccc2nc(-c3ccc(SCC(=O)Nc4ccc5c(c4)OCCO5)nc3)[nH]c2c1
InChIInChI=1S/C23H20N4O3S/c1-14-2-5-17-18(10-14)27-23(26-17)15-3-7-22(24-12-15)31-13-21(28)25-16-4-6-19-20(11-16)30-9-8-29-19/h2-7,10-12H,8-9,13H2,1H3,(H,25,28)(H,26,27)
InChIKeyJYTPMHNWWVFWMN-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.44
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 3231100) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID3231100
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide
SMILESCc1ccc2nc(-c3ccc(SCC(=O)Nc4ccc5c(c4)OCCO5)nc3)[nH]c2c1
InChIInChI=1S/C23H20N4O3S/c1-14-2-5-17-18(10-14)27-23(26-17)15-3-7-22(24-12-15)31-13-21(28)25-16-4-6-19-20(11-16)30-9-8-29-19/h2-7,10-12H,8-9,13H2,1H3,(H,25,28)(H,26,27)
InChIKeyJYTPMHNWWVFWMN-UHFFFAOYSA-N
XLogP4.44
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Omeprazole sulfide
CID 155794
1-({5-[4-(Ethylsulfonyl)phenoxy]-2-(pyridin-2-yl)-1Hbenzimidazol-6-yl}methyl)pyrrolidine-2,5-dione
CID 11562233
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(5,6-dimethyl-1H-benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-acetamide
CID 1432746
N-(3,4-Dimethoxyphenyl)-2-{3H-imidazo[4,5-B]pyridin-2-ylsulfanyl}acetamide
CID 3260782
3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1-methylimidazolidine-2,4-dione
CID 11504344
N-((5-(4-(ethylsulfonyl)phenoxy)-2-(pyridin-2-yl)-1H-benzo[d]imidazol-6-yl)methyl)-N-methylacetamide
CID 11605090
6-[(1,1-Dioxidoisothiazolidin-2-yl)methyl]-5-[4-(ethylsulfonyl)phenoxy]-2-(pyridin-2-yl)-1H-benzimidazole
CID 11649204
1-[2-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
CID 23145643
3-({5-[4-(Ethylsulfonyl)phenoxy]-2-(pyridin-2-yl)-1Hbenzimidazol-6-yl}methyl)-1,3-oxazolidin-2-one
CID 44555462
3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 44555463
N-((5-(4-(ethylsulfonyl)phenoxy)-2-(pyridin-2-yl)-1H-benzo[d]imidazol-6-yl)methyl)acetamide
CID 46226671
1-({5-[4-(Ethylsulfonyl)phenoxy]-2-(pyridin-2-yl)-1Hbenzimidazol-6-yl}methyl)pyrrolidin-2-one
CID 46226685

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide (CID 3231100) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide is Cc1ccc2nc(-c3ccc(SCC(=O)Nc4ccc5c(c4)OCCO5)nc3)[nH]c2c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is JYTPMHNWWVFWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-14-2-5-17-18(10-14)27-23(26-17)15-3-7-22(24-12-15)31-13-21(28)25-16-4-6-19-20(11-16)30-9-8-29-19/h2-7,10-12H,8-9,13H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 432.51 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 3231100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).