N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide

C21H27N5O4 — CID 92564999

IUPACN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide
SMILESCc1nc(C)n(CCNC(=O)CN2CC3(CCOCC3)Oc3ccccc3C2=O)n1
InChIInChI=1S/C21H27N5O4/c1-15-23-16(2)26(24-15)10-9-22-19(27)13-25-14-21(7-11-29-12-8-21)30-18-6-4-3-5-17(18)20(25)28/h3-6H,7-14H2,1-2H3,(H,22,27)
InChIKeyJZHIHFPXNAJKGI-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.10
Rot. Bonds5

About N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide (PubChem CID 92564999) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide
PubChem CID92564999
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide
SMILESCc1nc(C)n(CCNC(=O)CN2CC3(CCOCC3)Oc3ccccc3C2=O)n1
InChIInChI=1S/C21H27N5O4/c1-15-23-16(2)26(24-15)10-9-22-19(27)13-25-14-21(7-11-29-12-8-21)30-18-6-4-3-5-17(18)20(25)28/h3-6H,7-14H2,1-2H3,(H,22,27)
InChIKeyJZHIHFPXNAJKGI-UHFFFAOYSA-N
XLogP1.10
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-methyl-1H-pyrazol-4-yl)-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide
CID 92606258
2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide
CID 92548714
2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 92559811
2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 44525327
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide
CID 110064527
4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 110213269
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide
CID 46963583
2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 92583857
benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate
CID 23109320
1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 110213552
12-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110072116
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 16673219

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide?
The IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide (CID 92564999) is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide is Cc1nc(C)n(CCNC(=O)CN2CC3(CCOCC3)Oc3ccccc3C2=O)n1.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide?
The InChIKey is JZHIHFPXNAJKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-15-23-16(2)26(24-15)10-9-22-19(27)13-25-14-21(7-11-29-12-8-21)30-18-6-4-3-5-17(18)20(25)28/h3-6H,7-14H2,1-2H3,(H,22,27).
What are the key properties of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide?
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide has a molecular weight of 413.48 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)acetamide is sourced from PubChem (CID 92564999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).