(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone

C23H26N4O6S3 — CID 21100250

IUPAC(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(S(=O)(=O)c3ccncc3)s2)CC1
InChIInChI=1S/C23H26N4O6S3/c1-16(2)33-20-5-4-18(35(3,29)30)14-19(20)22(28)26-10-12-27(13-11-26)23-25-15-21(34-23)36(31,32)17-6-8-24-9-7-17/h4-9,14-16H,10-13H2,1-3H3
InChIKeyLAIUSZQPHXVFLX-UHFFFAOYSA-N
MW550.68 g/mol
LogP2.52
Rot. Bonds7

About (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone

(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 21100250) has the molecular formula C23H26N4O6S3 and a molecular weight of 550.68 g/mol. Its IUPAC name is (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
PubChem CID21100250
Molecular FormulaC23H26N4O6S3
Molecular Weight550.68 g/mol
Exact Mass550.10
IUPAC Name(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(S(=O)(=O)c3ccncc3)s2)CC1
InChIInChI=1S/C23H26N4O6S3/c1-16(2)33-20-5-4-18(35(3,29)30)14-19(20)22(28)26-10-12-27(13-11-26)23-25-15-21(34-23)36(31,32)17-6-8-24-9-7-17/h4-9,14-16H,10-13H2,1-3H3
InChIKeyLAIUSZQPHXVFLX-UHFFFAOYSA-N
XLogP2.52
TPSA126.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone (CID 21100250) is (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(S(=O)(=O)c3ccncc3)s2)CC1.
What is the InChIKey of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is LAIUSZQPHXVFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S3/c1-16(2)33-20-5-4-18(35(3,29)30)14-19(20)22(28)26-10-12-27(13-11-26)23-25-15-21(34-23)36(31,32)17-6-8-24-9-7-17/h4-9,14-16H,10-13H2,1-3H3.
What are the key properties of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone?
(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 550.68 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 21100250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).