2-(3,3-diethylazetidin-1-yl)-N-[3,5-difluoro-4-(oxan-3-yloxy)phenyl]-5-ethyl-1,3-oxazole-4-carboxamide

C24H31F2N3O4 — CID 170720444

IUPAC2-(3,3-diethylazetidin-1-yl)-N-[3,5-difluoro-4-(oxan-3-yloxy)phenyl]-5-ethyl-1,3-oxazole-4-carboxamide
SMILESCCc1oc(N2CC(CC)(CC)C2)nc1C(=O)Nc1cc(F)c(OC2CCCOC2)c(F)c1
InChIInChI=1S/C24H31F2N3O4/c1-4-19-20(28-23(33-19)29-13-24(5-2,6-3)14-29)22(30)27-15-10-17(25)21(18(26)11-15)32-16-8-7-9-31-12-16/h10-11,16H,4-9,12-14H2,1-3H3,(H,27,30)
InChIKeyXXMDZXCSDVQWBX-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.95
Rot. Bonds8

About 2-(3,3-diethylazetidin-1-yl)-N-[3,5-difluoro-4-(oxan-3-yloxy)phenyl]-5-ethyl-1,3-oxazole-4-carboxamide

2-(3,3-diethylazetidin-1-yl)-N-[3,5-difluoro-4-(oxan-3-yloxy)phenyl]-5-ethyl-1,3-oxazole-4-carboxamide (PubChem CID 170720444) has the molecular formula C24H31F2N3O4 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-(3,3-diethylazetidin-1-yl)-N-[3,5-difluoro-4-(oxan-3-yloxy)phenyl]-5-ethyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,3-diethylazetidin-1-yl)-N-[3,5-difluoro-4-(oxan-3-yloxy)phenyl]-5-ethyl-1,3-oxazole-4-carboxamide
PubChem CID170720444
Molecular FormulaC24H31F2N3O4
Molecular Weight463.53 g/mol
Exact Mass463.23
IUPAC Name2-(3,3-diethylazetidin-1-yl)-N-[3,5-difluoro-4-(oxan-3-yloxy)phenyl]-5-ethyl-1,3-oxazole-4-carboxamide
SMILESCCc1oc(N2CC(CC)(CC)C2)nc1C(=O)Nc1cc(F)c(OC2CCCOC2)c(F)c1
InChIInChI=1S/C24H31F2N3O4/c1-4-19-20(28-23(33-19)29-13-24(5-2,6-3)14-29)22(30)27-15-10-17(25)21(18(26)11-15)32-16-8-7-9-31-12-16/h10-11,16H,4-9,12-14H2,1-3H3,(H,27,30)
InChIKeyXXMDZXCSDVQWBX-UHFFFAOYSA-N
XLogP4.95
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethylazetidin-1-yl)-N-[3,5-difluoro-4-(oxan-3-yloxy)phenyl]-5-ethyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(3,3-diethylazetidin-1-yl)-N-[3,5-difluoro-4-(oxan-3-yloxy)phenyl]-5-ethyl-1,3-oxazole-4-carboxamide (CID 170720444) is 2-(3,3-diethylazetidin-1-yl)-N-[3,5-difluoro-4-(oxan-3-yloxy)phenyl]-5-ethyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(3,3-diethylazetidin-1-yl)-N-[3,5-difluoro-4-(oxan-3-yloxy)phenyl]-5-ethyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(3,3-diethylazetidin-1-yl)-N-[3,5-difluoro-4-(oxan-3-yloxy)phenyl]-5-ethyl-1,3-oxazole-4-carboxamide is CCc1oc(N2CC(CC)(CC)C2)nc1C(=O)Nc1cc(F)c(OC2CCCOC2)c(F)c1.
What is the InChIKey of 2-(3,3-diethylazetidin-1-yl)-N-[3,5-difluoro-4-(oxan-3-yloxy)phenyl]-5-ethyl-1,3-oxazole-4-carboxamide?
The InChIKey is XXMDZXCSDVQWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O4/c1-4-19-20(28-23(33-19)29-13-24(5-2,6-3)14-29)22(30)27-15-10-17(25)21(18(26)11-15)32-16-8-7-9-31-12-16/h10-11,16H,4-9,12-14H2,1-3H3,(H,27,30).
What are the key properties of 2-(3,3-diethylazetidin-1-yl)-N-[3,5-difluoro-4-(oxan-3-yloxy)phenyl]-5-ethyl-1,3-oxazole-4-carboxamide?
2-(3,3-diethylazetidin-1-yl)-N-[3,5-difluoro-4-(oxan-3-yloxy)phenyl]-5-ethyl-1,3-oxazole-4-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethylazetidin-1-yl)-N-[3,5-difluoro-4-(oxan-3-yloxy)phenyl]-5-ethyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).