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

C23H25N3O2S — CID 18786367

IUPAC4-[3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]sulfanylphenyl]oxane-4-carboxamide
SMILESCc1nccn1Cc1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1
InChIInChI=1S/C23H25N3O2S/c1-17-25-11-12-26(17)16-18-5-7-20(8-6-18)29-21-4-2-3-19(15-21)23(22(24)27)9-13-28-14-10-23/h2-8,11-12,15H,9-10,13-14,16H2,1H3,(H2,24,27)
InChIKeyKCJNIMWWROPSRO-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.92
Rot. Bonds6

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

4-[3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]sulfanylphenyl]oxane-4-carboxamide (PubChem CID 18786367) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-[3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]sulfanylphenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]sulfanylphenyl]oxane-4-carboxamide
PubChem CID18786367
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name4-[3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]sulfanylphenyl]oxane-4-carboxamide
SMILESCc1nccn1Cc1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1
InChIInChI=1S/C23H25N3O2S/c1-17-25-11-12-26(17)16-18-5-7-20(8-6-18)29-21-4-2-3-19(15-21)23(22(24)27)9-13-28-14-10-23/h2-8,11-12,15H,9-10,13-14,16H2,1H3,(H2,24,27)
InChIKeyKCJNIMWWROPSRO-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
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
(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
4-[3-Fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride
CID 68498021
CJ-13610 metabolite M4
CID 11166189
4-[3-Fluoro-5-[[4-(2-methyl-1H-imidazol-1-yl)phenyl]thio]phenyl]tetrahydro-2H-pyran-4-carboxamide
CID 11223639
N-chloro-4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide
CID 140129020
CJ-13,610 hydrochloride
CID 11247416
4-(4-fluorophenyl)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]oxane-4-carboxamide
CID 56055466
4-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]oxane-4-carboxamide
CID 56055725
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 56437176

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]sulfanylphenyl]oxane-4-carboxamide?
The IUPAC name of 4-[3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]sulfanylphenyl]oxane-4-carboxamide (CID 18786367) is 4-[3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]sulfanylphenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]sulfanylphenyl]oxane-4-carboxamide?
The canonical SMILES for 4-[3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]sulfanylphenyl]oxane-4-carboxamide is Cc1nccn1Cc1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1.
What is the InChIKey of 4-[3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]sulfanylphenyl]oxane-4-carboxamide?
The InChIKey is KCJNIMWWROPSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-17-25-11-12-26(17)16-18-5-7-20(8-6-18)29-21-4-2-3-19(15-21)23(22(24)27)9-13-28-14-10-23/h2-8,11-12,15H,9-10,13-14,16H2,1H3,(H2,24,27).
What are the key properties of 4-[3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]sulfanylphenyl]oxane-4-carboxamide?
4-[3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]sulfanylphenyl]oxane-4-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 3.92, 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-methylimidazol-1-yl)methyl]phenyl]sulfanylphenyl]oxane-4-carboxamide is sourced from PubChem (CID 18786367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).