2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide

C22H25N5O4 — CID 110211571

IUPAC2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide
SMILESCOc1ccc(-c2cc3nc([C@H](C)NC(=O)CC4CC(C)(C)OC4=O)nn3cn2)cc1
InChIInChI=1S/C22H25N5O4/c1-13(24-19(28)9-15-11-22(2,3)31-21(15)29)20-25-18-10-17(23-12-27(18)26-20)14-5-7-16(30-4)8-6-14/h5-8,10,12-13,15H,9,11H2,1-4H3,(H,24,28)/t13-,15?/m0/s1
InChIKeyQCOAFNCXOVNEQT-CFMCSPIPSA-N
MW423.47 g/mol
LogP2.71
Rot. Bonds6

About 2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide

2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide (PubChem CID 110211571) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide
PubChem CID110211571
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide
SMILESCOc1ccc(-c2cc3nc([C@H](C)NC(=O)CC4CC(C)(C)OC4=O)nn3cn2)cc1
InChIInChI=1S/C22H25N5O4/c1-13(24-19(28)9-15-11-22(2,3)31-21(15)29)20-25-18-10-17(23-12-27(18)26-20)14-5-7-16(30-4)8-6-14/h5-8,10,12-13,15H,9,11H2,1-4H3,(H,24,28)/t13-,15?/m0/s1
InChIKeyQCOAFNCXOVNEQT-CFMCSPIPSA-N
XLogP2.71
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide?
The IUPAC name of 2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide (CID 110211571) is 2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide.
What is the SMILES notation for 2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide?
The canonical SMILES for 2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide is COc1ccc(-c2cc3nc([C@H](C)NC(=O)CC4CC(C)(C)OC4=O)nn3cn2)cc1.
What is the InChIKey of 2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide?
The InChIKey is QCOAFNCXOVNEQT-CFMCSPIPSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-13(24-19(28)9-15-11-22(2,3)31-21(15)29)20-25-18-10-17(23-12-27(18)26-20)14-5-7-16(30-4)8-6-14/h5-8,10,12-13,15H,9,11H2,1-4H3,(H,24,28)/t13-,15?/m0/s1.
What are the key properties of 2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide?
2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide has a molecular weight of 423.47 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide is sourced from PubChem (CID 110211571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).