2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide

C26H30ClN5O3 — CID 71555434

IUPAC2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1nn(-c2ccc(CCN3CC4(COC4)C3)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C26H30ClN5O3/c1-18(2)28-24(33)13-23-29-32(25(34)31(23)22-5-3-4-20(27)12-22)21-8-6-19(7-9-21)10-11-30-14-26(15-30)16-35-17-26/h3-9,12,18H,10-11,13-17H2,1-2H3,(H,28,33)
InChIKeyLPEZZSORNSCSSA-UHFFFAOYSA-N
MW496.01 g/mol
LogP2.62
Rot. Bonds8

About 2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide

2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide (PubChem CID 71555434) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
PubChem CID71555434
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1nn(-c2ccc(CCN3CC4(COC4)C3)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C26H30ClN5O3/c1-18(2)28-24(33)13-23-29-32(25(34)31(23)22-5-3-4-20(27)12-22)21-8-6-19(7-9-21)10-11-30-14-26(15-30)16-35-17-26/h3-9,12,18H,10-11,13-17H2,1-2H3,(H,28,33)
InChIKeyLPEZZSORNSCSSA-UHFFFAOYSA-N
XLogP2.62
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

2-[4-(3-chlorophenyl)-1-[4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 90370524
2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 86581452
4-(3-chlorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,2,4-triazol-3-one
CID 161233381
2-[4-(3-chlorophenyl)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 90370422
2-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 90370597
4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 159591443
4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one
CID 161307799
4-(3-chlorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-1,2,4-triazol-3-one
CID 147097389
N-tert-butyl-2-[4-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide
CID 90370534
2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-2,5-dioxopyrrol-3-yl]-N-propan-2-ylacetamide
CID 71555436
1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one
CID 159252825
2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide
CID 56952399

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide (CID 71555434) is 2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cc1nn(-c2ccc(CCN3CC4(COC4)C3)cc2)c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The InChIKey is LPEZZSORNSCSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-18(2)28-24(33)13-23-29-32(25(34)31(23)22-5-3-4-20(27)12-22)21-8-6-19(7-9-21)10-11-30-14-26(15-30)16-35-17-26/h3-9,12,18H,10-11,13-17H2,1-2H3,(H,28,33).
What are the key properties of 2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide has a molecular weight of 496.01 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 71555434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).