[1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone

C25H25ClN6O2S — CID 162649623

IUPAC[1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone
SMILESCCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N2CC(C(=O)c3ccsn3)C2)n1
InChIInChI=1S/C25H25ClN6O2S/c1-3-31(4-2)15-21-22(23(29-34-21)16-6-5-7-18(26)12-16)19-8-10-27-25(28-19)32-13-17(14-32)24(33)20-9-11-35-30-20/h5-12,17H,3-4,13-15H2,1-2H3
InChIKeyHEZKJQROVPSVCV-UHFFFAOYSA-N
MW509.04 g/mol
LogP5.07
Rot. Bonds9

About [1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone

[1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone (PubChem CID 162649623) has the molecular formula C25H25ClN6O2S and a molecular weight of 509.04 g/mol. Its IUPAC name is [1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone.

Molecular Properties

Compound Name[1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone
PubChem CID162649623
Molecular FormulaC25H25ClN6O2S
Molecular Weight509.04 g/mol
Exact Mass508.14
IUPAC Name[1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone
SMILESCCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N2CC(C(=O)c3ccsn3)C2)n1
InChIInChI=1S/C25H25ClN6O2S/c1-3-31(4-2)15-21-22(23(29-34-21)16-6-5-7-18(26)12-16)19-8-10-27-25(28-19)32-13-17(14-32)24(33)20-9-11-35-30-20/h5-12,17H,3-4,13-15H2,1-2H3
InChIKeyHEZKJQROVPSVCV-UHFFFAOYSA-N
XLogP5.07
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.04
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone with MolForge

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Related Compounds

[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-thiazol-3-yl)methanone
CID 162643204
[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-thiazol-4-yl)methanone
CID 162675839
2-[1-[4-[3-(3-Chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1,2-thiazol-3-yl)ethanone
CID 162650057
[1-[4-[3-(3-Chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]piperidin-3-yl]-(1,2-thiazol-3-yl)methanone
CID 162651896
[1-[4-[3-(3-Chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-(1,2-thiazol-3-yl)methanone
CID 162669296
[(3R)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-(1,2-thiazol-4-yl)methanone
CID 92412454
[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-(1,2-thiazol-4-yl)methanone
CID 92412455
[3-[5-(3-Methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-(1,2-thiazol-4-yl)methanone
CID 110213918

Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone?
The IUPAC name of [1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone (CID 162649623) is [1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone.
What is the SMILES notation for [1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone?
The canonical SMILES for [1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone is CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N2CC(C(=O)c3ccsn3)C2)n1.
What is the InChIKey of [1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone?
The InChIKey is HEZKJQROVPSVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2S/c1-3-31(4-2)15-21-22(23(29-34-21)16-6-5-7-18(26)12-16)19-8-10-27-25(28-19)32-13-17(14-32)24(33)20-9-11-35-30-20/h5-12,17H,3-4,13-15H2,1-2H3.
What are the key properties of [1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone?
[1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone has a molecular weight of 509.04 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]azetidin-3-yl]-(1,2-thiazol-3-yl)methanone is sourced from PubChem (CID 162649623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).