3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one

C25H31N3O2S — CID 24642080

IUPAC3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCC(C)Cc1ccc(-c2cnc(CCC(=O)N3CCN(Cc4cccs4)CC3)o2)cc1
InChIInChI=1S/C25H31N3O2S/c1-19(2)16-20-5-7-21(8-6-20)23-17-26-24(30-23)9-10-25(29)28-13-11-27(12-14-28)18-22-4-3-15-31-22/h3-8,15,17,19H,9-14,16,18H2,1-2H3
InChIKeyCDTIXXBUNCEPNP-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.88
Rot. Bonds8

About 3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one

3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 24642080) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID24642080
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCC(C)Cc1ccc(-c2cnc(CCC(=O)N3CCN(Cc4cccs4)CC3)o2)cc1
InChIInChI=1S/C25H31N3O2S/c1-19(2)16-20-5-7-21(8-6-20)23-17-26-24(30-23)9-10-25(29)28-13-11-27(12-14-28)18-22-4-3-15-31-22/h3-8,15,17,19H,9-14,16,18H2,1-2H3
InChIKeyCDTIXXBUNCEPNP-UHFFFAOYSA-N
XLogP4.88
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 24608670
3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 24627726
1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]propan-1-one
CID 34470903
N-(1-benzylpyrrolidin-3-yl)-3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]propanamide
CID 24633125
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 16594239
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]-1-(4-quinoxalin-2-ylpiperazin-1-yl)propan-1-one
CID 108809162
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 94556875
3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 70733613
methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate
CID 110709188
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one (CID 24642080) is 3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one is CC(C)Cc1ccc(-c2cnc(CCC(=O)N3CCN(Cc4cccs4)CC3)o2)cc1.
What is the InChIKey of 3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is CDTIXXBUNCEPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-19(2)16-20-5-7-21(8-6-20)23-17-26-24(30-23)9-10-25(29)28-13-11-27(12-14-28)18-22-4-3-15-31-22/h3-8,15,17,19H,9-14,16,18H2,1-2H3.
What are the key properties of 3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 437.61 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 24642080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).