[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone

C22H25N3O2S — CID 60556502

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
SMILESCc1ccc(-c2ccsc2C(=O)N2CCN(Cc3c(C)noc3C)CC2)cc1
InChIInChI=1S/C22H25N3O2S/c1-15-4-6-18(7-5-15)19-8-13-28-21(19)22(26)25-11-9-24(10-12-25)14-20-16(2)23-27-17(20)3/h4-8,13H,9-12,14H2,1-3H3
InChIKeyROCSHVZUYDDSQL-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.29
Rot. Bonds4

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone (PubChem CID 60556502) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
PubChem CID60556502
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
SMILESCc1ccc(-c2ccsc2C(=O)N2CCN(Cc3c(C)noc3C)CC2)cc1
InChIInChI=1S/C22H25N3O2S/c1-15-4-6-18(7-5-15)19-8-13-28-21(19)22(26)25-11-9-24(10-12-25)14-20-16(2)23-27-17(20)3/h4-8,13H,9-12,14H2,1-3H3
InChIKeyROCSHVZUYDDSQL-UHFFFAOYSA-N
XLogP4.29
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-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 [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone (CID 60556502) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone is Cc1ccc(-c2ccsc2C(=O)N2CCN(Cc3c(C)noc3C)CC2)cc1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone?
The InChIKey is ROCSHVZUYDDSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-15-4-6-18(7-5-15)19-8-13-28-21(19)22(26)25-11-9-24(10-12-25)14-20-16(2)23-27-17(20)3/h4-8,13H,9-12,14H2,1-3H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone has a molecular weight of 395.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone is sourced from PubChem (CID 60556502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).