4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one

C20H22N4O5S2 — CID 16623138

IUPAC4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
SMILESCc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)CCc2ncc(-c3ccccc3)o2)CC1
InChIInChI=1S/C20H22N4O5S2/c1-14-19(30-20(26)22-14)31(27,28)24-11-9-23(10-12-24)18(25)8-7-17-21-13-16(29-17)15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3,(H,22,26)
InChIKeyQIPUKDGTOHNCFI-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.87
Rot. Bonds6

About 4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one

4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one (PubChem CID 16623138) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
PubChem CID16623138
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC Name4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
SMILESCc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)CCc2ncc(-c3ccccc3)o2)CC1
InChIInChI=1S/C20H22N4O5S2/c1-14-19(30-20(26)22-14)31(27,28)24-11-9-23(10-12-24)18(25)8-7-17-21-13-16(29-17)15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3,(H,22,26)
InChIKeyQIPUKDGTOHNCFI-UHFFFAOYSA-N
XLogP1.87
TPSA116.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one
CID 16623139
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 43054208
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 26064309
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 16596845
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 26082227
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 41331628
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 32648784
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55863531
5-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one
CID 16615975
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 55486650
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 55498471
1-[4-(methylamino)piperidin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride
CID 119560940

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one?
The IUPAC name of 4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one (CID 16623138) is 4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one is Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)CCc2ncc(-c3ccccc3)o2)CC1.
What is the InChIKey of 4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one?
The InChIKey is QIPUKDGTOHNCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-14-19(30-20(26)22-14)31(27,28)24-11-9-23(10-12-24)18(25)8-7-17-21-13-16(29-17)15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3,(H,22,26).
What are the key properties of 4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one?
4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one has a molecular weight of 462.55 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one is sourced from PubChem (CID 16623138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).