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

C27H29ClN6O2S — CID 162669296

IUPAC[1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-(1,2-thiazol-3-yl)methanone
SMILESCCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N2CCC(C(=O)c3ccsn3)CC2)n1
InChIInChI=1S/C27H29ClN6O2S/c1-3-33(4-2)17-23-24(25(31-36-23)19-6-5-7-20(28)16-19)21-8-12-29-27(30-21)34-13-9-18(10-14-34)26(35)22-11-15-37-32-22/h5-8,11-12,15-16,18H,3-4,9-10,13-14,17H2,1-2H3
InChIKeyUAKCEUUFIHGSCE-UHFFFAOYSA-N
MW537.09 g/mol
LogP5.85
Rot. Bonds9

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

[1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-(1,2-thiazol-3-yl)methanone (PubChem CID 162669296) has the molecular formula C27H29ClN6O2S and a molecular weight of 537.09 g/mol. Its IUPAC name is [1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]piperidin-4-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]piperidin-4-yl]-(1,2-thiazol-3-yl)methanone
PubChem CID162669296
Molecular FormulaC27H29ClN6O2S
Molecular Weight537.09 g/mol
Exact Mass536.18
IUPAC Name[1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-(1,2-thiazol-3-yl)methanone
SMILESCCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N2CCC(C(=O)c3ccsn3)CC2)n1
InChIInChI=1S/C27H29ClN6O2S/c1-3-33(4-2)17-23-24(25(31-36-23)19-6-5-7-20(28)16-19)21-8-12-29-27(30-21)34-13-9-18(10-14-34)26(35)22-11-15-37-32-22/h5-8,11-12,15-16,18H,3-4,9-10,13-14,17H2,1-2H3
InChIKeyUAKCEUUFIHGSCE-UHFFFAOYSA-N
XLogP5.85
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.09
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
[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
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
(5-Chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 3812650
5-(4-chlorophenyl)-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2-oxazole
CID 24915247
(3-Chlorophenyl)-[3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 46965170
(3-chlorophenyl)-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 51584570
(3-chlorophenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 51584571
[(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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]piperidin-4-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]piperidin-4-yl]-(1,2-thiazol-3-yl)methanone (CID 162669296) is [1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]piperidin-4-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]piperidin-4-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]piperidin-4-yl]-(1,2-thiazol-3-yl)methanone is CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N2CCC(C(=O)c3ccsn3)CC2)n1.
What is the InChIKey of [1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-(1,2-thiazol-3-yl)methanone?
The InChIKey is UAKCEUUFIHGSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2S/c1-3-33(4-2)17-23-24(25(31-36-23)19-6-5-7-20(28)16-19)21-8-12-29-27(30-21)34-13-9-18(10-14-34)26(35)22-11-15-37-32-22/h5-8,11-12,15-16,18H,3-4,9-10,13-14,17H2,1-2H3.
What are the key properties of [1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-(1,2-thiazol-3-yl)methanone?
[1-[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-(1,2-thiazol-3-yl)methanone has a molecular weight of 537.09 g/mol, XLogP of 5.85, 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]piperidin-4-yl]-(1,2-thiazol-3-yl)methanone is sourced from PubChem (CID 162669296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).