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

C22H24ClN3O2S — CID 11247416

IUPAC4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride
SMILESCc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1.Cl
InChIInChI=1S/C22H23N3O2S.ClH/c1-16-24-11-12-25(16)18-5-7-19(8-6-18)28-20-4-2-3-17(15-20)22(21(23)26)9-13-27-14-10-22;/h2-8,11-12,15H,9-10,13-14H2,1H3,(H2,23,26);1H
InChIKeyBYIYZITWHPGRRV-UHFFFAOYSA-N
MW429.97 g/mol
LogP4.29
Rot. Bonds5

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

4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride (PubChem CID 11247416) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride
PubChem CID11247416
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC Name4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride
SMILESCc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1.Cl
InChIInChI=1S/C22H23N3O2S.ClH/c1-16-24-11-12-25(16)18-5-7-19(8-6-18)28-20-4-2-3-17(15-20)22(21(23)26)9-13-27-14-10-22;/h2-8,11-12,15H,9-10,13-14H2,1H3,(H2,23,26);1H
InChIKeyBYIYZITWHPGRRV-UHFFFAOYSA-N
XLogP4.29
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride (CID 11247416) is 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride is Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1.Cl.
What is the InChIKey of 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is BYIYZITWHPGRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S.ClH/c1-16-24-11-12-25(16)18-5-7-19(8-6-18)28-20-4-2-3-17(15-20)22(21(23)26)9-13-27-14-10-22;/h2-8,11-12,15H,9-10,13-14H2,1H3,(H2,23,26);1H.
What are the key properties of 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride?
4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 429.97 g/mol, XLogP of 4.29, 5 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)phenyl]sulfanylphenyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 11247416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).