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

C22H23N5O2S — CID 70685399

IUPACN-(2,5-dimethylpyrazol-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)Nc3cc(C)nn3C)nc3ccccc32)cc1
InChIInChI=1S/C22H23N5O2S/c1-14-13-20(26(3)25-14)24-21(28)15(2)30-22-23-18-7-5-6-8-19(18)27(22)16-9-11-17(29-4)12-10-16/h5-13,15H,1-4H3,(H,24,28)
InChIKeyUGOKGQWAQPCCOX-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.20
Rot. Bonds6

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

N-(2,5-dimethylpyrazol-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide (PubChem CID 70685399) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-(2,5-dimethylpyrazol-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,5-dimethylpyrazol-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
PubChem CID70685399
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-(2,5-dimethylpyrazol-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)Nc3cc(C)nn3C)nc3ccccc32)cc1
InChIInChI=1S/C22H23N5O2S/c1-14-13-20(26(3)25-14)24-21(28)15(2)30-22-23-18-7-5-6-8-19(18)27(22)16-9-11-17(29-4)12-10-16/h5-13,15H,1-4H3,(H,24,28)
InChIKeyUGOKGQWAQPCCOX-UHFFFAOYSA-N
XLogP4.20
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylpyrazol-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2,5-dimethylpyrazol-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide (CID 70685399) is N-(2,5-dimethylpyrazol-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2,5-dimethylpyrazol-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2,5-dimethylpyrazol-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide is COc1ccc(-n2c(SC(C)C(=O)Nc3cc(C)nn3C)nc3ccccc32)cc1.
What is the InChIKey of N-(2,5-dimethylpyrazol-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The InChIKey is UGOKGQWAQPCCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14-13-20(26(3)25-14)24-21(28)15(2)30-22-23-18-7-5-6-8-19(18)27(22)16-9-11-17(29-4)12-10-16/h5-13,15H,1-4H3,(H,24,28).
What are the key properties of N-(2,5-dimethylpyrazol-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
N-(2,5-dimethylpyrazol-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 421.53 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylpyrazol-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 70685399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).