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

C22H23N3O2S — CID 18551402

IUPAC2-[4-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide
SMILESCc1nccn1-c1ccc(Sc2ccc(C3CC(C(N)=O)CCO3)cc2)cc1
InChIInChI=1S/C22H23N3O2S/c1-15-24-11-12-25(15)18-4-8-20(9-5-18)28-19-6-2-16(3-7-19)21-14-17(22(23)26)10-13-27-21/h2-9,11-12,17,21H,10,13-14H2,1H3,(H2,23,26)
InChIKeyGSBZRHWBRXRDNK-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.28
Rot. Bonds5

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

2-[4-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide (PubChem CID 18551402) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[4-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name2-[4-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide
PubChem CID18551402
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-[4-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide
SMILESCc1nccn1-c1ccc(Sc2ccc(C3CC(C(N)=O)CCO3)cc2)cc1
InChIInChI=1S/C22H23N3O2S/c1-15-24-11-12-25(15)18-4-8-20(9-5-18)28-19-6-2-16(3-7-19)21-14-17(22(23)26)10-13-27-21/h2-9,11-12,17,21H,10,13-14H2,1H3,(H2,23,26)
InChIKeyGSBZRHWBRXRDNK-UHFFFAOYSA-N
XLogP4.28
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide?
The IUPAC name of 2-[4-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide (CID 18551402) is 2-[4-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide.
What is the SMILES notation for 2-[4-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide?
The canonical SMILES for 2-[4-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide is Cc1nccn1-c1ccc(Sc2ccc(C3CC(C(N)=O)CCO3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide?
The InChIKey is GSBZRHWBRXRDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-15-24-11-12-25(15)18-4-8-20(9-5-18)28-19-6-2-16(3-7-19)21-14-17(22(23)26)10-13-27-21/h2-9,11-12,17,21H,10,13-14H2,1H3,(H2,23,26).
What are the key properties of 2-[4-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide?
2-[4-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide is sourced from PubChem (CID 18551402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).