2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone

C20H22N4O3S2 — CID 86877470

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESCc1nc(-c2ccsc2)sc1C(=O)N1CCN(C(=O)Cc2c(C)noc2C)CC1
InChIInChI=1S/C20H22N4O3S2/c1-12-16(14(3)27-22-12)10-17(25)23-5-7-24(8-6-23)20(26)18-13(2)21-19(29-18)15-4-9-28-11-15/h4,9,11H,5-8,10H2,1-3H3
InChIKeyPKJQLAKPUAFPGX-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.31
Rot. Bonds4

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone (PubChem CID 86877470) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone
PubChem CID86877470
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESCc1nc(-c2ccsc2)sc1C(=O)N1CCN(C(=O)Cc2c(C)noc2C)CC1
InChIInChI=1S/C20H22N4O3S2/c1-12-16(14(3)27-22-12)10-17(25)23-5-7-24(8-6-23)20(26)18-13(2)21-19(29-18)15-4-9-28-11-15/h4,9,11H,5-8,10H2,1-3H3
InChIKeyPKJQLAKPUAFPGX-UHFFFAOYSA-N
XLogP3.31
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone (CID 86877470) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone is Cc1nc(-c2ccsc2)sc1C(=O)N1CCN(C(=O)Cc2c(C)noc2C)CC1.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is PKJQLAKPUAFPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-12-16(14(3)27-22-12)10-17(25)23-5-7-24(8-6-23)20(26)18-13(2)21-19(29-18)15-4-9-28-11-15/h4,9,11H,5-8,10H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 430.56 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86877470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).