3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide

C23H28FN5O2 — CID 95087163

IUPAC3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCc1noc2nc(CCC(=O)NCc3ccc(F)cc3)nc(N3C[C@@H](C)C[C@H](C)C3)c12
InChIInChI=1S/C23H28FN5O2/c1-14-10-15(2)13-29(12-14)22-21-16(3)28-31-23(21)27-19(26-22)8-9-20(30)25-11-17-4-6-18(24)7-5-17/h4-7,14-15H,8-13H2,1-3H3,(H,25,30)/t14-,15-/m0/s1
InChIKeyYHVWIYOTCDWGJO-GJZGRUSLSA-N
MW425.51 g/mol
LogP3.80
Rot. Bonds6

About 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide

3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 95087163) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID95087163
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCc1noc2nc(CCC(=O)NCc3ccc(F)cc3)nc(N3C[C@@H](C)C[C@H](C)C3)c12
InChIInChI=1S/C23H28FN5O2/c1-14-10-15(2)13-29(12-14)22-21-16(3)28-31-23(21)27-19(26-22)8-9-20(30)25-11-17-4-6-18(24)7-5-17/h4-7,14-15H,8-13H2,1-3H3,(H,25,30)/t14-,15-/m0/s1
InChIKeyYHVWIYOTCDWGJO-GJZGRUSLSA-N
XLogP3.80
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-(3-methyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 53115843
3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 95087156
3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
CID 95087140
3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-ethoxyphenyl)methyl]propanamide
CID 95087188
N-cyclopropyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propanamide
CID 93071175
3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 53116031
N-[(4-chlorophenyl)methyl]-3-(3-methyl-4-pyrrolidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 53115785
3-[3-(4-fluorophenyl)-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 53011057
3-[4-(3,5-dimethylpiperidin-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 53116056
3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-butoxyphenyl)methyl]propanamide
CID 53116037
3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-cycloheptylpropanamide
CID 53115981
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 60515902

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 95087163) is 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide is Cc1noc2nc(CCC(=O)NCc3ccc(F)cc3)nc(N3C[C@@H](C)C[C@H](C)C3)c12.
What is the InChIKey of 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is YHVWIYOTCDWGJO-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-14-10-15(2)13-29(12-14)22-21-16(3)28-31-23(21)27-19(26-22)8-9-20(30)25-11-17-4-6-18(24)7-5-17/h4-7,14-15H,8-13H2,1-3H3,(H,25,30)/t14-,15-/m0/s1.
What are the key properties of 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide?
3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 425.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 95087163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).