N-tert-butyl-2-[2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide

C23H27N3O4S — CID 3224633

IUPACN-tert-butyl-2-[2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
SMILESCOc1ccc(OC)c(C(=O)CSc2nc3ccccc3n2CC(=O)NC(C)(C)C)c1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)25-21(28)13-26-18-9-7-6-8-17(18)24-22(26)31-14-19(27)16-12-15(29-4)10-11-20(16)30-5/h6-12H,13-14H2,1-5H3,(H,25,28)
InChIKeyOTDGDRDJNYEEOI-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.94
Rot. Bonds8

About N-tert-butyl-2-[2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide

N-tert-butyl-2-[2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide (PubChem CID 3224633) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-tert-butyl-2-[2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
PubChem CID3224633
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-tert-butyl-2-[2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
SMILESCOc1ccc(OC)c(C(=O)CSc2nc3ccccc3n2CC(=O)NC(C)(C)C)c1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)25-21(28)13-26-18-9-7-6-8-17(18)24-22(26)31-14-19(27)16-12-15(29-4)10-11-20(16)30-5/h6-12H,13-14H2,1-5H3,(H,25,28)
InChIKeyOTDGDRDJNYEEOI-UHFFFAOYSA-N
XLogP3.94
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone
CID 665931
(2-Methoxyphenyl)-(1-methylbenzimidazol-2-yl)methanone
CID 711821
2-[2-[(5-Acetyl-2-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
CID 11682521
2-[2-[(5-Acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69315206
2-[2-[[5-(Butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
CID 69316129
2-[2-[(5-Acetyl-2-methoxyphenyl)methylsulfanyl]-4-fluorobenzimidazol-1-yl]acetic acid
CID 69316694
[2-(5-Acetyl-2-methoxy-benzylsulfanyl)-6-fluoro-benzoimidazol-1-yl]-acetic acid
CID 69319218
1-(2,5-Dimethoxy-phenyl)-2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-ethanone
CID 652878
2-{2-[2-(3-Methoxy-phenyl)-2-oxo-ethylsulfanyl]-benzoimidazol-1-yl}-1-morpholin-4-yl-ethanone
CID 655610
N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)-2-methoxybenzamide
CID 667164
2-methoxy-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]benzamide
CID 751281
N-tert-Butyl-2-{2-[2-(4-methoxy-phenyl)-2-oxo-ethylsulfanyl]-benzoimidazol-1-yl}-acetamide
CID 3224631

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide (CID 3224633) is N-tert-butyl-2-[2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide is COc1ccc(OC)c(C(=O)CSc2nc3ccccc3n2CC(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
The InChIKey is OTDGDRDJNYEEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-23(2,3)25-21(28)13-26-18-9-7-6-8-17(18)24-22(26)31-14-19(27)16-12-15(29-4)10-11-20(16)30-5/h6-12H,13-14H2,1-5H3,(H,25,28).
What are the key properties of N-tert-butyl-2-[2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
N-tert-butyl-2-[2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide has a molecular weight of 441.55 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide is sourced from PubChem (CID 3224633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).