3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole

C27H32N8O — CID 68949031

IUPAC3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2cccc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)c2)no1
InChIInChI=1S/C27H32N8O/c1-20-28-26(30-36-20)23-11-5-10-22(18-23)25(34-15-7-14-33(16-17-34)24-12-6-13-24)27-29-31-32-35(27)19-21-8-3-2-4-9-21/h2-5,8-11,18,24-25H,6-7,12-17,19H2,1H3
InChIKeySTOZYVIJXGNYOF-UHFFFAOYSA-N
MW484.61 g/mol
LogP3.73
Rot. Bonds7

About 3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole

3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 68949031) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole
PubChem CID68949031
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2cccc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)c2)no1
InChIInChI=1S/C27H32N8O/c1-20-28-26(30-36-20)23-11-5-10-22(18-23)25(34-15-7-14-33(16-17-34)24-12-6-13-24)27-29-31-32-35(27)19-21-8-3-2-4-9-21/h2-5,8-11,18,24-25H,6-7,12-17,19H2,1H3
InChIKeySTOZYVIJXGNYOF-UHFFFAOYSA-N
XLogP3.73
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

5-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]pyridin-2-amine
CID 68947289
1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-cyclopentylpiperazine
CID 3209716
1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane
CID 68943443
1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-cyclopentylpiperazine
CID 3209706
1-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-cyclohexylpiperazine
CID 3209694
1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine
CID 1446271
1-cyclopentyl-4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 3210504
1-cyclohexyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine
CID 1446680
3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride
CID 6602681
1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane
CID 143839881
1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-cyclohexylpiperazine;1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-cyclohexylpiperazine;1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-methylpiperazine;1-cyclohexyl-4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;methane;1-methyl-4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 167687220
1-[(R)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-cyclopentylpiperazine
CID 1449106

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole (CID 68949031) is 3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(-c2cccc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)c2)no1.
What is the InChIKey of 3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is STOZYVIJXGNYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c1-20-28-26(30-36-20)23-11-5-10-22(18-23)25(34-15-7-14-33(16-17-34)24-12-6-13-24)27-29-31-32-35(27)19-21-8-3-2-4-9-21/h2-5,8-11,18,24-25H,6-7,12-17,19H2,1H3.
What are the key properties of 3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole?
3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 484.61 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 68949031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).