3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one

C23H23N5O2S — CID 112813449

IUPAC3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(-c2cnc(CCC(=O)N3CCN(c4ncnc5sccc45)CC3)o2)cc1
InChIInChI=1S/C23H23N5O2S/c1-16-2-4-17(5-3-16)19-14-24-20(30-19)6-7-21(29)27-9-11-28(12-10-27)22-18-8-13-31-23(18)26-15-25-22/h2-5,8,13-15H,6-7,9-12H2,1H3
InChIKeyGCLLHMFBEQAVQJ-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.94
Rot. Bonds5

About 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one

3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one (PubChem CID 112813449) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
PubChem CID112813449
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(-c2cnc(CCC(=O)N3CCN(c4ncnc5sccc45)CC3)o2)cc1
InChIInChI=1S/C23H23N5O2S/c1-16-2-4-17(5-3-16)19-14-24-20(30-19)6-7-21(29)27-9-11-28(12-10-27)22-18-8-13-31-23(18)26-15-25-22/h2-5,8,13-15H,6-7,9-12H2,1H3
InChIKeyGCLLHMFBEQAVQJ-UHFFFAOYSA-N
XLogP3.94
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 16617436
(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 112813406
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 41248921
2-[1-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]piperidin-4-yl]acetic acid
CID 119178646
1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 112814562
1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119414024
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-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 86867799
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 16594239
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 51304858

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one (CID 112813449) is 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one is Cc1ccc(-c2cnc(CCC(=O)N3CCN(c4ncnc5sccc45)CC3)o2)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
The InChIKey is GCLLHMFBEQAVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-16-2-4-17(5-3-16)19-14-24-20(30-19)6-7-21(29)27-9-11-28(12-10-27)22-18-8-13-31-23(18)26-15-25-22/h2-5,8,13-15H,6-7,9-12H2,1H3.
What are the key properties of 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one has a molecular weight of 433.54 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 112813449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).