[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone

C24H25ClN4O2 — CID 95797358

IUPAC[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2cncnc2[C@H]2CCCN(C(=O)C3(c4ccc(Cl)cc4)CCC3)C2)on1
InChIInChI=1S/C24H25ClN4O2/c1-16-12-21(31-28-16)20-13-26-15-27-22(20)17-4-2-11-29(14-17)23(30)24(9-3-10-24)18-5-7-19(25)8-6-18/h5-8,12-13,15,17H,2-4,9-11,14H2,1H3/t17-/m0/s1
InChIKeyWSCZUHAWULUUDK-KRWDZBQOSA-N
MW436.94 g/mol
LogP4.92
Rot. Bonds4

About [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone

[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 95797358) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID95797358
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2cncnc2[C@H]2CCCN(C(=O)C3(c4ccc(Cl)cc4)CCC3)C2)on1
InChIInChI=1S/C24H25ClN4O2/c1-16-12-21(31-28-16)20-13-26-15-27-22(20)17-4-2-11-29(14-17)23(30)24(9-3-10-24)18-5-7-19(25)8-6-18/h5-8,12-13,15,17H,2-4,9-11,14H2,1H3/t17-/m0/s1
InChIKeyWSCZUHAWULUUDK-KRWDZBQOSA-N
XLogP4.92
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-fluorophenyl)cyclopentyl]-[(3R)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 92554748
1-[3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 110225718
2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95797354
N,N-diethyl-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxamide
CID 16669794
3-(furan-2-yl)-1-[(3R)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95797361
[1-(4-chlorophenyl)cyclobutyl]-(3-methylpiperidin-1-yl)methanone
CID 59277648
[1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 16670493
[1-(4-chlorophenyl)cyclobutyl]-(3-hydroxypiperidin-1-yl)methanone;ethane
CID 142125179
[1-(4-chlorophenyl)cyclobutyl]-[(3R)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 70898167
[1-(4-chlorophenyl)cyclopentyl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 51269642
3-methyl-5-(4-piperidin-4-ylpyrimidin-5-yl)-1,2-oxazole
CID 95833537
cyclopropyl-[3-[5-(3-methyl-1,2-oxazol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110219984

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone (CID 95797358) is [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone is Cc1cc(-c2cncnc2[C@H]2CCCN(C(=O)C3(c4ccc(Cl)cc4)CCC3)C2)on1.
What is the InChIKey of [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is WSCZUHAWULUUDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-16-12-21(31-28-16)20-13-26-15-27-22(20)17-4-2-11-29(14-17)23(30)24(9-3-10-24)18-5-7-19(25)8-6-18/h5-8,12-13,15,17H,2-4,9-11,14H2,1H3/t17-/m0/s1.
What are the key properties of [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone?
[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 436.94 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95797358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).