1-(4-methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone

C20H20N2O5S2 — CID 2394979

IUPAC1-(4-methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1
InChIInChI=1S/C20H20N2O5S2/c1-14-2-4-15(5-3-14)18(23)13-28-20-21-17-12-16(6-7-19(17)27-20)29(24,25)22-8-10-26-11-9-22/h2-7,12H,8-11,13H2,1H3
InChIKeyBFDCHLIRJPKNAU-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.13
Rot. Bonds6

About 1-(4-methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone

1-(4-methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone (PubChem CID 2394979) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
PubChem CID2394979
Molecular FormulaC20H20N2O5S2
Molecular Weight432.52 g/mol
Exact Mass432.08
IUPAC Name1-(4-methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1
InChIInChI=1S/C20H20N2O5S2/c1-14-2-4-15(5-3-14)18(23)13-28-20-21-17-12-16(6-7-19(17)27-20)29(24,25)22-8-10-26-11-9-22/h2-7,12H,8-11,13H2,1H3
InChIKeyBFDCHLIRJPKNAU-UHFFFAOYSA-N
XLogP3.13
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone (CID 2394979) is 1-(4-methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone is Cc1ccc(C(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone?
The InChIKey is BFDCHLIRJPKNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c1-14-2-4-15(5-3-14)18(23)13-28-20-21-17-12-16(6-7-19(17)27-20)29(24,25)22-8-10-26-11-9-22/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone?
1-(4-methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone has a molecular weight of 432.52 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2394979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).