N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide

C21H25N3O4S — CID 7043395

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCOCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C21H25N3O4S/c1-26-11-10-24-17-7-5-4-6-16(17)23-21(24)29-14-20(25)22-13-15-8-9-18(27-2)19(12-15)28-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,25)
InChIKeyBDHGRKFKEIVUTG-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.11
Rot. Bonds10

About N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 7043395) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
PubChem CID7043395
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCOCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C21H25N3O4S/c1-26-11-10-24-17-7-5-4-6-16(17)23-21(24)29-14-20(25)22-13-15-8-9-18(27-2)19(12-15)28-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,25)
InChIKeyBDHGRKFKEIVUTG-UHFFFAOYSA-N
XLogP3.11
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide (CID 7043395) is N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide is COCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nc2ccccc21.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is BDHGRKFKEIVUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-26-11-10-24-17-7-5-4-6-16(17)23-21(24)29-14-20(25)22-13-15-8-9-18(27-2)19(12-15)28-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,25).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 415.52 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 7043395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).