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

C27H29ClN6O2S — CID 162650057

About 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

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 (PubChem CID 162650057) has the molecular formula C27H29ClN6O2S and a molecular weight of 537.09 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162650057
• Molecular Formula: C27H29ClN6O2S
• Molecular Weight: 537.09 g/mol
• Exact Mass: 536.18
• IUPAC Name: 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
• SMILES: CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N2CCCC2CC(=O)c2ccsn2)n1
• InChI: InChI=1S/C27H29ClN6O2S/c1-3-33(4-2)17-24-25(26(31-36-24)18-7-5-8-19(28)15-18)22-10-12-29-27(30-22)34-13-6-9-20(34)16-23(35)21-11-14-37-32-21/h5,7-8,10-12,14-15,20H,3-4,6,9,13,16-17H2,1-2H3
• InChIKey: HNFAQPCHSVAPKV-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 88.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.09
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N2CCCC2CC(=O)c2ccsn2)n1.

What is the InChIKey of 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?

The InChIKey is HNFAQPCHSVAPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2S/c1-3-33(4-2)17-24-25(26(31-36-24)18-7-5-8-19(28)15-18)22-10-12-29-27(30-22)34-13-6-9-20(34)16-23(35)21-11-14-37-32-21/h5,7-8,10-12,14-15,20H,3-4,6,9,13,16-17H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 537.09 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162650057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).