[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone

C21H23N5O3S2 — CID 55813581

IUPAC[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3sc(-c4ncccn4)nc3C)CC2)c1
InChIInChI=1S/C21H23N5O3S2/c1-14-5-6-15(2)17(13-14)31(28,29)26-11-9-25(10-12-26)21(27)18-16(3)24-20(30-18)19-22-7-4-8-23-19/h4-8,13H,9-12H2,1-3H3
InChIKeySRXQMDRVUUEUKR-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.67
Rot. Bonds4

About [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone

[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 55813581) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID55813581
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3sc(-c4ncccn4)nc3C)CC2)c1
InChIInChI=1S/C21H23N5O3S2/c1-14-5-6-15(2)17(13-14)31(28,29)26-11-9-25(10-12-26)21(27)18-16(3)24-20(30-18)19-22-7-4-8-23-19/h4-8,13H,9-12H2,1-3H3
InChIKeySRXQMDRVUUEUKR-UHFFFAOYSA-N
XLogP2.67
TPSA96.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 55339656
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 55815330
[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 55862404
[2-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]-phenylmethanone
CID 26020417
(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17411111
(4-chlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674083
(4-aminophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678550
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
CID 2608459
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 26814306
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 27562943
2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 24535867
2-[1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]acetic acid
CID 119177890

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone (CID 55813581) is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3sc(-c4ncccn4)nc3C)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is SRXQMDRVUUEUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-14-5-6-15(2)17(13-14)31(28,29)26-11-9-25(10-12-26)21(27)18-16(3)24-20(30-18)19-22-7-4-8-23-19/h4-8,13H,9-12H2,1-3H3.
What are the key properties of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 457.58 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 55813581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).