N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide

C22H27N3O3S — CID 7171407

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)CCc2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C22H27N3O3S/c1-5-25-18-9-7-6-8-17(18)23-22(25)29-15-21(26)24(2)13-12-16-10-11-19(27-3)20(14-16)28-4/h6-11,14H,5,12-13,15H2,1-4H3
InChIKeyFGSPLAQZXPEYJH-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.87
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide (PubChem CID 7171407) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide
PubChem CID7171407
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)CCc2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C22H27N3O3S/c1-5-25-18-9-7-6-8-17(18)23-22(25)29-15-21(26)24(2)13-12-16-10-11-19(27-3)20(14-16)28-4/h6-11,14H,5,12-13,15H2,1-4H3
InChIKeyFGSPLAQZXPEYJH-UHFFFAOYSA-N
XLogP3.87
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide
CID 7940358
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3229873
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 24573923
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 4781116
2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 3124397
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone
CID 40507352
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 2566822
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 4267164
1-ethyl-2-[2-(2-methoxyphenoxy)ethylsulfanyl]benzimidazole
CID 17027953
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 60601044
5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide
CID 42735297

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide (CID 7171407) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide is CCn1c(SCC(=O)N(C)CCc2ccc(OC)c(OC)c2)nc2ccccc21.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide?
The InChIKey is FGSPLAQZXPEYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-5-25-18-9-7-6-8-17(18)23-22(25)29-15-21(26)24(2)13-12-16-10-11-19(27-3)20(14-16)28-4/h6-11,14H,5,12-13,15H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide has a molecular weight of 413.54 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 7171407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).