[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C17H21N3O3S2 — CID 110646082

IUPAC[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1ccc(CS(=O)(=O)N2CCN(C(=O)c3csc(C)n3)CC2)cc1
InChIInChI=1S/C17H21N3O3S2/c1-13-3-5-15(6-4-13)12-25(22,23)20-9-7-19(8-10-20)17(21)16-11-24-14(2)18-16/h3-6,11H,7-10,12H2,1-2H3
InChIKeyZQSBBKUTDYKVSS-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.05
Rot. Bonds4

About [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 110646082) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID110646082
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1ccc(CS(=O)(=O)N2CCN(C(=O)c3csc(C)n3)CC2)cc1
InChIInChI=1S/C17H21N3O3S2/c1-13-3-5-15(6-4-13)12-25(22,23)20-9-7-19(8-10-20)17(21)16-11-24-14(2)18-16/h3-6,11H,7-10,12H2,1-2H3
InChIKeyZQSBBKUTDYKVSS-UHFFFAOYSA-N
XLogP2.05
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 110805305
1-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 47445163
(3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365094
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805309
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 110646062
1-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]propan-1-one
CID 110645973
4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide
CID 110811156
4-[(4-methylphenyl)methylsulfonyl]-N-phenylpiperazine-1-carboxamide
CID 110637841
(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone;hydrochloride
CID 119708708
[2-(4-methylphenyl)-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 17474442
(3-methylazetidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 126992843

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 110646082) is [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1ccc(CS(=O)(=O)N2CCN(C(=O)c3csc(C)n3)CC2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is ZQSBBKUTDYKVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-13-3-5-15(6-4-13)12-25(22,23)20-9-7-19(8-10-20)17(21)16-11-24-14(2)18-16/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 379.51 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 110646082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).