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

C22H23N3O4S3 — CID 26262701

IUPAC4-methyl-5-[4-[(2R)-2-phenyl-2-phenylsulfanylacetyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
SMILESCc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)[C@H](Sc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H23N3O4S3/c1-16-21(31-22(27)23-16)32(28,29)25-14-12-24(13-15-25)20(26)19(17-8-4-2-5-9-17)30-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,23,27)/t19-/m1/s1
InChIKeyHHBKHWAWDAKGOE-LJQANCHMSA-N
MW489.64 g/mol
LogP3.11
Rot. Bonds6

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

4-methyl-5-[4-[(2R)-2-phenyl-2-phenylsulfanylacetyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one (PubChem CID 26262701) has the molecular formula C22H23N3O4S3 and a molecular weight of 489.64 g/mol. Its IUPAC name is 4-methyl-5-[4-[(2R)-2-phenyl-2-phenylsulfanylacetyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-methyl-5-[4-[(2R)-2-phenyl-2-phenylsulfanylacetyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
PubChem CID26262701
Molecular FormulaC22H23N3O4S3
Molecular Weight489.64 g/mol
Exact Mass489.09
IUPAC Name4-methyl-5-[4-[(2R)-2-phenyl-2-phenylsulfanylacetyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
SMILESCc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)[C@H](Sc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H23N3O4S3/c1-16-21(31-22(27)23-16)32(28,29)25-14-12-24(13-15-25)20(26)19(17-8-4-2-5-9-17)30-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,23,27)/t19-/m1/s1
InChIKeyHHBKHWAWDAKGOE-LJQANCHMSA-N
XLogP3.11
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone
CID 75864681
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CID 16616036
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4-methyl-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16962586
4-methyl-5-[4-(2-pyridin-2-ylquinoline-4-carbonyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
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2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 119307450
4-methyl-5-[4-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-[(2R)-2-phenyl-2-phenylsulfanylacetyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one?
The IUPAC name of 4-methyl-5-[4-[(2R)-2-phenyl-2-phenylsulfanylacetyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one (CID 26262701) is 4-methyl-5-[4-[(2R)-2-phenyl-2-phenylsulfanylacetyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-methyl-5-[4-[(2R)-2-phenyl-2-phenylsulfanylacetyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-methyl-5-[4-[(2R)-2-phenyl-2-phenylsulfanylacetyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one is Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)[C@H](Sc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-methyl-5-[4-[(2R)-2-phenyl-2-phenylsulfanylacetyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one?
The InChIKey is HHBKHWAWDAKGOE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N3O4S3/c1-16-21(31-22(27)23-16)32(28,29)25-14-12-24(13-15-25)20(26)19(17-8-4-2-5-9-17)30-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,23,27)/t19-/m1/s1.
What are the key properties of 4-methyl-5-[4-[(2R)-2-phenyl-2-phenylsulfanylacetyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one?
4-methyl-5-[4-[(2R)-2-phenyl-2-phenylsulfanylacetyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one has a molecular weight of 489.64 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-[(2R)-2-phenyl-2-phenylsulfanylacetyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one is sourced from PubChem (CID 26262701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).