3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one

C29H30N6O2 — CID 10051432

IUPAC3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one
SMILESCCCCC1=NOC(CCc2ccccc2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H30N6O2/c1-2-3-13-27-32-37-26(19-16-21-9-5-4-6-10-21)29(36)35(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)28-30-33-34-31-28/h4-12,14-15,17-18,26H,2-3,13,16,19-20H2,1H3,(H,30,31,33,34)
InChIKeyNFXWJEYGHAFJRU-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.40
Rot. Bonds10

About 3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one

3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one (PubChem CID 10051432) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one.

Molecular Properties

Compound Name3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one
PubChem CID10051432
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one
SMILESCCCCC1=NOC(CCc2ccccc2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H30N6O2/c1-2-3-13-27-32-37-26(19-16-21-9-5-4-6-10-21)29(36)35(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)28-30-33-34-31-28/h4-12,14-15,17-18,26H,2-3,13,16,19-20H2,1H3,(H,30,31,33,34)
InChIKeyNFXWJEYGHAFJRU-UHFFFAOYSA-N
XLogP5.40
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one with MolForge

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Related Compounds

2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydropyrimidin-6-one
CID 67903184
2-butyl-5-propan-2-ylidene-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 10764285
5,5-dimethyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 67903159
2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 67947189
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3a,7a-dihydrobenzimidazole-4-carboxylic acid
CID 23590369
2-butyl-5,5-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one;5,5-dimethyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 67872812
5-[2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 14987334
5-[2-[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10323527
6-butyl-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridine-3-carboxylic acid
CID 67791580
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
8-butyl-3-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54172816
8-pentyl-1,3-bis(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54374908

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one?
The IUPAC name of 3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one (CID 10051432) is 3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one.
What is the SMILES notation for 3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one?
The canonical SMILES for 3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one is CCCCC1=NOC(CCc2ccccc2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one?
The InChIKey is NFXWJEYGHAFJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-2-3-13-27-32-37-26(19-16-21-9-5-4-6-10-21)29(36)35(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)28-30-33-34-31-28/h4-12,14-15,17-18,26H,2-3,13,16,19-20H2,1H3,(H,30,31,33,34).
What are the key properties of 3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one?
3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one has a molecular weight of 494.60 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-oxadiazin-5-one is sourced from PubChem (CID 10051432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).