2-[5-(4-methoxyphenyl)-1,3-oxazole-4-carbonyl]-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one

C22H28N4O4 — CID 146066916

IUPAC2-[5-(4-methoxyphenyl)-1,3-oxazole-4-carbonyl]-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one
SMILESCOc1ccc(-c2ocnc2C(=O)N2CCC3(C2)CN(C(C)C)CCC(=O)N3)cc1
InChIInChI=1S/C22H28N4O4/c1-15(2)25-10-8-18(27)24-22(12-25)9-11-26(13-22)21(28)19-20(30-14-23-19)16-4-6-17(29-3)7-5-16/h4-7,14-15H,8-13H2,1-3H3,(H,24,27)
InChIKeyIUSVPEBBONMGMJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.17
Rot. Bonds4

About 2-[5-(4-methoxyphenyl)-1,3-oxazole-4-carbonyl]-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one

2-[5-(4-methoxyphenyl)-1,3-oxazole-4-carbonyl]-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one (PubChem CID 146066916) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-1,3-oxazole-4-carbonyl]-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-1,3-oxazole-4-carbonyl]-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one
PubChem CID146066916
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-[5-(4-methoxyphenyl)-1,3-oxazole-4-carbonyl]-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one
SMILESCOc1ccc(-c2ocnc2C(=O)N2CCC3(C2)CN(C(C)C)CCC(=O)N3)cc1
InChIInChI=1S/C22H28N4O4/c1-15(2)25-10-8-18(27)24-22(12-25)9-11-26(13-22)21(28)19-20(30-14-23-19)16-4-6-17(29-3)7-5-16/h4-7,14-15H,8-13H2,1-3H3,(H,24,27)
InChIKeyIUSVPEBBONMGMJ-UHFFFAOYSA-N
XLogP2.17
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-(4-methoxyphenyl)-1,3-oxazol-4-yl]methanone
CID 139002955
2-(2-ethoxybenzoyl)-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one
CID 146066920
[5-(4-methoxyphenyl)-1,3-oxazol-4-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 146088841
(3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl)-[5-(4-methoxyphenyl)-1,3-oxazol-4-yl]methanone
CID 139009878
(5-amino-1,3-dihydropyrazol-2-yl)-[5-(4-methoxyphenyl)-1,3-oxazol-4-yl]methanone
CID 146095430
[4-[(1R)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone
CID 97316304
[5-(4-methoxyphenyl)-1,3-oxazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 2738705
2-azaspiro[4.4]nonan-2-yl-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone
CID 135118686
(4S)-7-propan-2-yl-1,7-diazaspiro[3.4]octan-2-one
CID 97174895
[5-(4-fluorophenyl)-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 110244642
[4-[5-(3-methoxyphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 126469013
1-(4-methoxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982451

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-1,3-oxazole-4-carbonyl]-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one?
The IUPAC name of 2-[5-(4-methoxyphenyl)-1,3-oxazole-4-carbonyl]-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one (CID 146066916) is 2-[5-(4-methoxyphenyl)-1,3-oxazole-4-carbonyl]-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-1,3-oxazole-4-carbonyl]-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-1,3-oxazole-4-carbonyl]-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one is COc1ccc(-c2ocnc2C(=O)N2CCC3(C2)CN(C(C)C)CCC(=O)N3)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-1,3-oxazole-4-carbonyl]-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one?
The InChIKey is IUSVPEBBONMGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15(2)25-10-8-18(27)24-22(12-25)9-11-26(13-22)21(28)19-20(30-14-23-19)16-4-6-17(29-3)7-5-16/h4-7,14-15H,8-13H2,1-3H3,(H,24,27).
What are the key properties of 2-[5-(4-methoxyphenyl)-1,3-oxazole-4-carbonyl]-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one?
2-[5-(4-methoxyphenyl)-1,3-oxazole-4-carbonyl]-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one has a molecular weight of 412.49 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-1,3-oxazole-4-carbonyl]-10-propan-2-yl-2,6,10-triazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 146066916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).