4-[3-[4-(2-ethylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide

C23H25N3O2S — CID 71247960

IUPAC4-[3-[4-(2-ethylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide
SMILESCCc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1
InChIInChI=1S/C23H25N3O2S/c1-2-21-25-12-13-26(21)18-6-8-19(9-7-18)29-20-5-3-4-17(16-20)23(22(24)27)10-14-28-15-11-23/h3-9,12-13,16H,2,10-11,14-15H2,1H3,(H2,24,27)
InChIKeyNBCGCUGHDJKAMR-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.12
Rot. Bonds6

About 4-[3-[4-(2-ethylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide

4-[3-[4-(2-ethylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide (PubChem CID 71247960) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-[3-[4-(2-ethylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[3-[4-(2-ethylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide
PubChem CID71247960
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name4-[3-[4-(2-ethylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide
SMILESCCc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1
InChIInChI=1S/C23H25N3O2S/c1-2-21-25-12-13-26(21)18-6-8-19(9-7-18)29-20-5-3-4-17(16-20)23(22(24)27)10-14-28-15-11-23/h3-9,12-13,16H,2,10-11,14-15H2,1H3,(H2,24,27)
InChIKeyNBCGCUGHDJKAMR-UHFFFAOYSA-N
XLogP4.12
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-((4-(2-Methyl-1H-imidazol-1-yl)phenyl)sulfanyl)phenyl)tetrahydro-2H-pyran-4-carboxamide
CID 9821945
4-{3-[4-(2-Methyl-imidazol-1-yl)-phenylsulfanyl]-phenyl}-tetrahydro-pyran-4-carbaldehyde O-methyl-oxime
CID 11281242
4-{3-[4-(2-Methyl-imidazol-1-ylmethyl)-phenylsulfanyl]-phenyl}-tetrahydro-pyran-4-carboxylic acid amide
CID 18786367
4-[3-(4-Pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide
CID 15392127
(1R,3S)-3-{3-[4-(2-Methyl-imidazol-1-yl)-phenylsulfanyl]-phenyl}-8-oxa-bicyclo[3.2.1]octane-3-carboxylic acid amide
CID 44400880
(1S,3S)-3-{3-[4-(2-Methyl-imidazol-1-yl)-phenylsulfanyl]-phenyl}-8-oxa-bicyclo[3.2.1]octane-3-carboxylic acid amide
CID 19349871
2H-Pyran-4-carboxamide, tetrahydro-4-(3-((4-(2-methyl-1H-imidazol-1-yl)phenyl)thio)phenyl)-, methanesulfonate (1:1)
CID 9935274
(NE)-N-[[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methylidene]hydroxylamine
CID 44400732
4-Hydroxyiminomethyl-4-[3-[4-(2-methylimidazol-1-yl)phenylthio]phenyl]-3,4,5,6-tetrahydro-2H-pyran
CID 49823922
4-[3-{4-(2-Methylimidazol-1-yl)phenylthio}]phenyl-3,4,5,6-tetrahydro-2h-pyran-4-carboxamide
CID 18551402
4-[3-Fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride
CID 68498021
CJ-13610 metabolite M4
CID 11166189

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-ethylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide?
The IUPAC name of 4-[3-[4-(2-ethylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide (CID 71247960) is 4-[3-[4-(2-ethylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[3-[4-(2-ethylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide?
The canonical SMILES for 4-[3-[4-(2-ethylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide is CCc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1.
What is the InChIKey of 4-[3-[4-(2-ethylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide?
The InChIKey is NBCGCUGHDJKAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-2-21-25-12-13-26(21)18-6-8-19(9-7-18)29-20-5-3-4-17(16-20)23(22(24)27)10-14-28-15-11-23/h3-9,12-13,16H,2,10-11,14-15H2,1H3,(H2,24,27).
What are the key properties of 4-[3-[4-(2-ethylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide?
4-[3-[4-(2-ethylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-ethylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide is sourced from PubChem (CID 71247960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).