3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide

C23H25N3O2S2 — CID 86961638

IUPAC3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCSc1nccn1-c1cccc(C(=O)Nc2cccc(CSC3CCOCC3)c2)c1
InChIInChI=1S/C23H25N3O2S2/c1-29-23-24-10-11-26(23)20-7-3-5-18(15-20)22(27)25-19-6-2-4-17(14-19)16-30-21-8-12-28-13-9-21/h2-7,10-11,14-15,21H,8-9,12-13,16H2,1H3,(H,25,27)
InChIKeyMKABGEOCERWVOF-UHFFFAOYSA-N
MW439.61 g/mol
LogP5.26
Rot. Bonds7

About 3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide

3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide (PubChem CID 86961638) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
PubChem CID86961638
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC Name3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCSc1nccn1-c1cccc(C(=O)Nc2cccc(CSC3CCOCC3)c2)c1
InChIInChI=1S/C23H25N3O2S2/c1-29-23-24-10-11-26(23)20-7-3-5-18(15-20)22(27)25-19-6-2-4-17(14-19)16-30-21-8-12-28-13-9-21/h2-7,10-11,14-15,21H,8-9,12-13,16H2,1H3,(H,25,27)
InChIKeyMKABGEOCERWVOF-UHFFFAOYSA-N
XLogP5.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 86961775
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]furan-3-carboxamide
CID 71875712
(2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide
CID 97067664
6-(diethylamino)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide
CID 86961518
N-[4-[(2-methoxyacetyl)amino]phenyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55774767
N-[4-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781928
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 86961723
2-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]-N-(2-phenylethyl)benzamide
CID 55771473
3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 47045716
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 86961679
methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 155977147
N-[2-[(4-hydroxybenzoyl)amino]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55868220

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide (CID 86961638) is 3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide is CSc1nccn1-c1cccc(C(=O)Nc2cccc(CSC3CCOCC3)c2)c1.
What is the InChIKey of 3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide?
The InChIKey is MKABGEOCERWVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-29-23-24-10-11-26(23)20-7-3-5-18(15-20)22(27)25-19-6-2-4-17(14-19)16-30-21-8-12-28-13-9-21/h2-7,10-11,14-15,21H,8-9,12-13,16H2,1H3,(H,25,27).
What are the key properties of 3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide?
3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide has a molecular weight of 439.61 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 86961638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).