3,5-dimethyl-4-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,2-oxazole

C17H20N4O3S3 — CID 30868773

IUPAC3,5-dimethyl-4-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1
InChIInChI=1S/C17H20N4O3S3/c1-12-17(13(2)24-19-12)27(22,23)21-7-5-20(6-8-21)10-16-18-14(11-26-16)15-4-3-9-25-15/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyURQIDUNQWBIMFH-UHFFFAOYSA-N
MW424.57 g/mol
LogP2.98
Rot. Bonds5

About 3,5-dimethyl-4-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,2-oxazole

3,5-dimethyl-4-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,2-oxazole (PubChem CID 30868773) has the molecular formula C17H20N4O3S3 and a molecular weight of 424.57 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,2-oxazole
PubChem CID30868773
Molecular FormulaC17H20N4O3S3
Molecular Weight424.57 g/mol
Exact Mass424.07
IUPAC Name3,5-dimethyl-4-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1
InChIInChI=1S/C17H20N4O3S3/c1-12-17(13(2)24-19-12)27(22,23)21-7-5-20(6-8-21)10-16-18-14(11-26-16)15-4-3-9-25-15/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyURQIDUNQWBIMFH-UHFFFAOYSA-N
XLogP2.98
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,2-oxazole (CID 30868773) is 3,5-dimethyl-4-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1.
What is the InChIKey of 3,5-dimethyl-4-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,2-oxazole?
The InChIKey is URQIDUNQWBIMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S3/c1-12-17(13(2)24-19-12)27(22,23)21-7-5-20(6-8-21)10-16-18-14(11-26-16)15-4-3-9-25-15/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,2-oxazole?
3,5-dimethyl-4-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,2-oxazole has a molecular weight of 424.57 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,2-oxazole is sourced from PubChem (CID 30868773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).