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

C23H20Cl2N4O2S — CID 3397613

IUPACN-(3,5-dichloro-2-pyridinyl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCCOc1ccc(-n2c(SC(C)C(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1
InChIInChI=1S/C23H20Cl2N4O2S/c1-3-31-17-10-8-16(9-11-17)29-20-7-5-4-6-19(20)27-23(29)32-14(2)22(30)28-21-18(25)12-15(24)13-26-21/h4-14H,3H2,1-2H3,(H,26,28,30)
InChIKeyTZJKUHFGBPVEEC-UHFFFAOYSA-N
MW487.41 g/mol
LogP6.25
Rot. Bonds7

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

N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide (PubChem CID 3397613) has the molecular formula C23H20Cl2N4O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3,5-dichloro-2-pyridinyl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
PubChem CID3397613
Molecular FormulaC23H20Cl2N4O2S
Molecular Weight487.41 g/mol
Exact Mass486.07
IUPAC NameN-(3,5-dichloro-2-pyridinyl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCCOc1ccc(-n2c(SC(C)C(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1
InChIInChI=1S/C23H20Cl2N4O2S/c1-3-31-17-10-8-16(9-11-17)29-20-7-5-4-6-19(20)27-23(29)32-14(2)22(30)28-21-18(25)12-15(24)13-26-21/h4-14H,3H2,1-2H3,(H,26,28,30)
InChIKeyTZJKUHFGBPVEEC-UHFFFAOYSA-N
XLogP6.25
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 56.25
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-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide (CID 3397613) is N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide is CCOc1ccc(-n2c(SC(C)C(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1.
What is the InChIKey of N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The InChIKey is TZJKUHFGBPVEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2S/c1-3-31-17-10-8-16(9-11-17)29-20-7-5-4-6-19(20)27-23(29)32-14(2)22(30)28-21-18(25)12-15(24)13-26-21/h4-14H,3H2,1-2H3,(H,26,28,30).
What are the key properties of N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 487.41 g/mol, XLogP of 6.25, 7 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-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 3397613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).