3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole

C17H18N4OS — CID 99930139

IUPAC3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCc1cc([C@@H]2CCCN2Cc2cnc(-c3cccs3)nc2)on1
InChIInChI=1S/C17H18N4OS/c1-12-8-15(22-20-12)14-4-2-6-21(14)11-13-9-18-17(19-10-13)16-5-3-7-23-16/h3,5,7-10,14H,2,4,6,11H2,1H3/t14-/m0/s1
InChIKeyUOYBNPGRPUJZAD-AWEZNQCLSA-N
MW326.43 g/mol
LogP3.84
Rot. Bonds4

About 3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole

3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole (PubChem CID 99930139) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
PubChem CID99930139
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCc1cc([C@@H]2CCCN2Cc2cnc(-c3cccs3)nc2)on1
InChIInChI=1S/C17H18N4OS/c1-12-8-15(22-20-12)14-4-2-6-21(14)11-13-9-18-17(19-10-13)16-5-3-7-23-16/h3,5,7-10,14H,2,4,6,11H2,1H3/t14-/m0/s1
InChIKeyUOYBNPGRPUJZAD-AWEZNQCLSA-N
XLogP3.84
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 94136503
3-methyl-5-[(2S)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 99957100
5-[(2S)-1-benzylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 66854958
3-methyl-5-[(2R)-1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 94415401
4-[[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]-N-(1,3-thiazol-2-yl)benzamide
CID 95121025
N,N-dimethyl-1-[4-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]phenyl]methanamine
CID 77080810
3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
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5-[(2S)-1-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 95265044
4-[[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]benzamide
CID 94026641
3-methyl-5-[(2S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 95056192
2-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 53009621
5-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120898876

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole (CID 99930139) is 3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole is Cc1cc([C@@H]2CCCN2Cc2cnc(-c3cccs3)nc2)on1.
What is the InChIKey of 3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The InChIKey is UOYBNPGRPUJZAD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-12-8-15(22-20-12)14-4-2-6-21(14)11-13-9-18-17(19-10-13)16-5-3-7-23-16/h3,5,7-10,14H,2,4,6,11H2,1H3/t14-/m0/s1.
What are the key properties of 3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole has a molecular weight of 326.43 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole is sourced from PubChem (CID 99930139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).