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

C22H18Cl2N4OS — CID 4574320

IUPACN-(3,5-dichloro-2-pyridinyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2n1CCc1ccccc1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C22H18Cl2N4OS/c23-16-12-17(24)21(25-13-16)27-20(29)14-30-22-26-18-8-4-5-9-19(18)28(22)11-10-15-6-2-1-3-7-15/h1-9,12-13H,10-11,14H2,(H,25,27,29)
InChIKeyXMKKOAAABBNOPV-UHFFFAOYSA-N
MW457.39 g/mol
LogP5.71
Rot. Bonds7

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

N-(3,5-dichloro-2-pyridinyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 4574320) has the molecular formula C22H18Cl2N4OS and a molecular weight of 457.39 g/mol. Its IUPAC name is N-(3,5-dichloro-2-pyridinyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,5-dichloro-2-pyridinyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide
PubChem CID4574320
Molecular FormulaC22H18Cl2N4OS
Molecular Weight457.39 g/mol
Exact Mass456.06
IUPAC NameN-(3,5-dichloro-2-pyridinyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2n1CCc1ccccc1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C22H18Cl2N4OS/c23-16-12-17(24)21(25-13-16)27-20(29)14-30-22-26-18-8-4-5-9-19(18)28(22)11-10-15-6-2-1-3-7-15/h1-9,12-13H,10-11,14H2,(H,25,27,29)
InChIKeyXMKKOAAABBNOPV-UHFFFAOYSA-N
XLogP5.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dichlorophenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 4850532
N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 4683236
1-(3,4-dichlorophenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone
CID 3982798
N-(2-acetylphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 18282785
N-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2386753
N-(3,5-dichloro-2-pyridinyl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7133920
N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2428295
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3886388
N-(3,5-dichloro-2-pyridinyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2416685
N-(2,6-dichlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171502
N-(3,5-dichloro-2-pyridinyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2417361
2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 3955945

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-2-pyridinyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(3,5-dichloro-2-pyridinyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide (CID 4574320) is N-(3,5-dichloro-2-pyridinyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,5-dichloro-2-pyridinyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3,5-dichloro-2-pyridinyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2n1CCc1ccccc1)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of N-(3,5-dichloro-2-pyridinyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is XMKKOAAABBNOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4OS/c23-16-12-17(24)21(25-13-16)27-20(29)14-30-22-26-18-8-4-5-9-19(18)28(22)11-10-15-6-2-1-3-7-15/h1-9,12-13H,10-11,14H2,(H,25,27,29).
What are the key properties of N-(3,5-dichloro-2-pyridinyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide?
N-(3,5-dichloro-2-pyridinyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 457.39 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-2-pyridinyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 4574320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).