2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one

C23H27N3O3S — CID 167859315

IUPAC2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one
SMILESCOc1ccc(-n2c(SC(C(=O)N3CCOCC3)C(C)C)nc3ccccc32)cc1
InChIInChI=1S/C23H27N3O3S/c1-16(2)21(22(27)25-12-14-29-15-13-25)30-23-24-19-6-4-5-7-20(19)26(23)17-8-10-18(28-3)11-9-17/h4-11,16,21H,12-15H2,1-3H3
InChIKeyWQWDNINVSHIJGS-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.01
Rot. Bonds6

About 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one

2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one (PubChem CID 167859315) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one
PubChem CID167859315
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one
SMILESCOc1ccc(-n2c(SC(C(=O)N3CCOCC3)C(C)C)nc3ccccc32)cc1
InChIInChI=1S/C23H27N3O3S/c1-16(2)21(22(27)25-12-14-29-15-13-25)30-23-24-19-6-4-5-7-20(19)26(23)17-8-10-18(28-3)11-9-17/h4-11,16,21H,12-15H2,1-3H3
InChIKeyWQWDNINVSHIJGS-UHFFFAOYSA-N
XLogP4.01
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 4881241
N-cyclopentyl-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
CID 42968976
6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 94854613
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylpentanamide
CID 130183558
3-(4-fluorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 42736119
(2S)-2-(4-methoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 28632965
2-(2-chlorophenyl)sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one
CID 86921488
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 3957299
(3S)-3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one
CID 7041360
methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 17476695
3-methyl-1-morpholin-4-yl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one
CID 75362358
(5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one
CID 92655969

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one (CID 167859315) is 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one is COc1ccc(-n2c(SC(C(=O)N3CCOCC3)C(C)C)nc3ccccc32)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one?
The InChIKey is WQWDNINVSHIJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-16(2)21(22(27)25-12-14-29-15-13-25)30-23-24-19-6-4-5-7-20(19)26(23)17-8-10-18(28-3)11-9-17/h4-11,16,21H,12-15H2,1-3H3.
What are the key properties of 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one?
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one has a molecular weight of 425.55 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 167859315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).