N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide

C21H16Cl2N4O2S — CID 3501669

IUPACN-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1
InChIInChI=1S/C21H16Cl2N4O2S/c1-29-15-8-6-14(7-9-15)27-18-5-3-2-4-17(18)25-21(27)30-12-19(28)26-20-16(23)10-13(22)11-24-20/h2-11H,12H2,1H3,(H,24,26,28)
InChIKeyQGBWJIZEUSBTCM-UHFFFAOYSA-N
MW459.36 g/mol
LogP5.47
Rot. Bonds6

About N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide

N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 3501669) has the molecular formula C21H16Cl2N4O2S and a molecular weight of 459.36 g/mol. Its IUPAC name is N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide
PubChem CID3501669
Molecular FormulaC21H16Cl2N4O2S
Molecular Weight459.36 g/mol
Exact Mass458.04
IUPAC NameN-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1
InChIInChI=1S/C21H16Cl2N4O2S/c1-29-15-8-6-14(7-9-15)27-18-5-3-2-4-17(18)25-21(27)30-12-19(28)26-20-16(23)10-13(22)11-24-20/h2-11H,12H2,1H3,(H,24,26,28)
InChIKeyQGBWJIZEUSBTCM-UHFFFAOYSA-N
XLogP5.47
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.36
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide (CID 3501669) is N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide is COc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1.
What is the InChIKey of N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is QGBWJIZEUSBTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2S/c1-29-15-8-6-14(7-9-15)27-18-5-3-2-4-17(18)25-21(27)30-12-19(28)26-20-16(23)10-13(22)11-24-20/h2-11H,12H2,1H3,(H,24,26,28).
What are the key properties of N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide?
N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 459.36 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 3501669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).