[2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone

C22H23N3O3S2 — CID 146616910

IUPAC[2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
SMILESCN1CCN(c2ncc(C(=O)c3cccc(S(C)(=O)=O)c3)s2)C(c2ccccc2)C1
InChIInChI=1S/C22H23N3O3S2/c1-24-11-12-25(19(15-24)16-7-4-3-5-8-16)22-23-14-20(29-22)21(26)17-9-6-10-18(13-17)30(2,27)28/h3-10,13-14,19H,11-12,15H2,1-2H3
InChIKeyHXICFDHMAKILJI-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.27
Rot. Bonds5

About [2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone

[2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 146616910) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is [2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID146616910
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name[2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
SMILESCN1CCN(c2ncc(C(=O)c3cccc(S(C)(=O)=O)c3)s2)C(c2ccccc2)C1
InChIInChI=1S/C22H23N3O3S2/c1-24-11-12-25(19(15-24)16-7-4-3-5-8-16)22-23-14-20(29-22)21(26)17-9-6-10-18(13-17)30(2,27)28/h3-10,13-14,19H,11-12,15H2,1-2H3
InChIKeyHXICFDHMAKILJI-UHFFFAOYSA-N
XLogP3.27
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone (CID 146616910) is [2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone is CN1CCN(c2ncc(C(=O)c3cccc(S(C)(=O)=O)c3)s2)C(c2ccccc2)C1.
What is the InChIKey of [2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is HXICFDHMAKILJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-24-11-12-25(19(15-24)16-7-4-3-5-8-16)22-23-14-20(29-22)21(26)17-9-6-10-18(13-17)30(2,27)28/h3-10,13-14,19H,11-12,15H2,1-2H3.
What are the key properties of [2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
[2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 441.58 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 146616910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).