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

C22H18Cl2N4O2S — CID 4568308

IUPACN-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1
InChIInChI=1S/C22H18Cl2N4O2S/c1-13(21(29)27-20-17(24)11-14(23)12-25-20)31-22-26-18-5-3-4-6-19(18)28(22)15-7-9-16(30-2)10-8-15/h3-13H,1-2H3,(H,25,27,29)
InChIKeyKBUMEMHFRHPHDD-UHFFFAOYSA-N
MW473.39 g/mol
LogP5.86
Rot. Bonds6

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

N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide (PubChem CID 4568308) has the molecular formula C22H18Cl2N4O2S and a molecular weight of 473.39 g/mol. Its IUPAC name is N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
PubChem CID4568308
Molecular FormulaC22H18Cl2N4O2S
Molecular Weight473.39 g/mol
Exact Mass472.05
IUPAC NameN-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1
InChIInChI=1S/C22H18Cl2N4O2S/c1-13(21(29)27-20-17(24)11-14(23)12-25-20)31-22-26-18-5-3-4-6-19(18)28(22)15-7-9-16(30-2)10-8-15/h3-13H,1-2H3,(H,25,27,29)
InChIKeyKBUMEMHFRHPHDD-UHFFFAOYSA-N
XLogP5.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.39
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
CID 42968976
(2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41101121
N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 4683236
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41168965
N-(3,5-dichloro-2-pyridinyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16538115
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 24593790
N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3653487
N-(3,5-dichloro-2-pyridinyl)-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 24518583
(2S)-N-(4-acetamidophenyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanamide
CID 41155155
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylpentanamide
CID 130183558
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510423
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 16592951

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide (CID 4568308) is N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide is COc1ccc(-n2c(SC(C)C(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1.
What is the InChIKey of N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The InChIKey is KBUMEMHFRHPHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2S/c1-13(21(29)27-20-17(24)11-14(23)12-25-20)31-22-26-18-5-3-4-6-19(18)28(22)15-7-9-16(30-2)10-8-15/h3-13H,1-2H3,(H,25,27,29).
What are the key properties of N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 473.39 g/mol, XLogP of 5.86, 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]sulfanylpropanamide is sourced from PubChem (CID 4568308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).