[4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone

C23H28N6O3 — CID 92706939

IUPAC[4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)[C@H]3CCCN(c4ncnc5onc(C)c45)C3)CC2)c1
InChIInChI=1S/C23H28N6O3/c1-16-20-21(24-15-25-22(20)32-26-16)29-8-4-5-17(14-29)23(30)28-11-9-27(10-12-28)18-6-3-7-19(13-18)31-2/h3,6-7,13,15,17H,4-5,8-12,14H2,1-2H3/t17-/m0/s1
InChIKeyMNZPPJGEICKXPH-KRWDZBQOSA-N
MW436.52 g/mol
LogP2.50
Rot. Bonds4

About [4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone

[4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone (PubChem CID 92706939) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is [4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone
PubChem CID92706939
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name[4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)[C@H]3CCCN(c4ncnc5onc(C)c45)C3)CC2)c1
InChIInChI=1S/C23H28N6O3/c1-16-20-21(24-15-25-22(20)32-26-16)29-8-4-5-17(14-29)23(30)28-11-9-27(10-12-28)18-6-3-7-19(13-18)31-2/h3,6-7,13,15,17H,4-5,8-12,14H2,1-2H3/t17-/m0/s1
InChIKeyMNZPPJGEICKXPH-KRWDZBQOSA-N
XLogP2.50
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 20929442
[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92692358
[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 90610538
1-ethyl-3-[(3R)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one
CID 30451443
[4-(3-chlorophenyl)piperazin-1-yl]-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-3-yl]methanone
CID 20904801
[1-[6-(furan-2-yl)pyridazin-3-yl]piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 121071483
ethyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340163
[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 97194931
[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 72874366
[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidin-4-yl]methanone
CID 50771965
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 3223330
(4-benzylpiperazin-1-yl)-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 20929323

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The IUPAC name of [4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone (CID 92706939) is [4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The canonical SMILES for [4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone is COc1cccc(N2CCN(C(=O)[C@H]3CCCN(c4ncnc5onc(C)c45)C3)CC2)c1.
What is the InChIKey of [4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The InChIKey is MNZPPJGEICKXPH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-16-20-21(24-15-25-22(20)32-26-16)29-8-4-5-17(14-29)23(30)28-11-9-27(10-12-28)18-6-3-7-19(13-18)31-2/h3,6-7,13,15,17H,4-5,8-12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of [4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone?
[4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone has a molecular weight of 436.52 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 92706939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).