3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(2H-tetrazol-5-yl)-2,1-benzoxazole

C23H24N6O — CID 170102738

IUPAC3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(2H-tetrazol-5-yl)-2,1-benzoxazole
SMILESc1cc(-c2onc3ccc(-c4nn[nH]n4)cc23)cc(C2CCN(C3CCC3)CC2)c1
InChIInChI=1S/C23H24N6O/c1-3-16(15-9-11-29(12-10-15)19-5-2-6-19)13-17(4-1)22-20-14-18(23-24-27-28-25-23)7-8-21(20)26-30-22/h1,3-4,7-8,13-15,19H,2,5-6,9-12H2,(H,24,25,27,28)
InChIKeyJZWSGCNSEOEUCD-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.41
Rot. Bonds4

About 3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(2H-tetrazol-5-yl)-2,1-benzoxazole

3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(2H-tetrazol-5-yl)-2,1-benzoxazole (PubChem CID 170102738) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(2H-tetrazol-5-yl)-2,1-benzoxazole.

Molecular Properties

Compound Name3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(2H-tetrazol-5-yl)-2,1-benzoxazole
PubChem CID170102738
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(2H-tetrazol-5-yl)-2,1-benzoxazole
SMILESc1cc(-c2onc3ccc(-c4nn[nH]n4)cc23)cc(C2CCN(C3CCC3)CC2)c1
InChIInChI=1S/C23H24N6O/c1-3-16(15-9-11-29(12-10-15)19-5-2-6-19)13-17(4-1)22-20-14-18(23-24-27-28-25-23)7-8-21(20)26-30-22/h1,3-4,7-8,13-15,19H,2,5-6,9-12H2,(H,24,25,27,28)
InChIKeyJZWSGCNSEOEUCD-UHFFFAOYSA-N
XLogP4.41
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5M)-5-(1H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole
CID 170102160
(5P)-3-(3,5-dimethylphenyl)-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
CID 169143898
(3P,5P)-3-{3-[(piperidin-4-yl)oxy]phenyl}-5-(2H-tetrazol-5-yl)-2,1-benzoxazole
CID 169792045
(5P)-3-phenyl-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
CID 170101021
N-{(3P)-3-[(5P)-5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide
CID 170102295
N-{4-[(5P)-5-(1H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide
CID 172432146
N-{(3P)-3-[(5P)-5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopentanecarboxamide
CID 172432147
3-(4-fluorophenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole
CID 169143775
(1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone
CID 170102831
(1-fluorocyclopropyl)-[4-[4-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone
CID 170103001
N,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide
CID 169143840
N,N'-diamino-3-[4-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide
CID 169143877

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(2H-tetrazol-5-yl)-2,1-benzoxazole?
The IUPAC name of 3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(2H-tetrazol-5-yl)-2,1-benzoxazole (CID 170102738) is 3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(2H-tetrazol-5-yl)-2,1-benzoxazole.
What is the SMILES notation for 3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(2H-tetrazol-5-yl)-2,1-benzoxazole?
The canonical SMILES for 3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(2H-tetrazol-5-yl)-2,1-benzoxazole is c1cc(-c2onc3ccc(-c4nn[nH]n4)cc23)cc(C2CCN(C3CCC3)CC2)c1.
What is the InChIKey of 3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(2H-tetrazol-5-yl)-2,1-benzoxazole?
The InChIKey is JZWSGCNSEOEUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-3-16(15-9-11-29(12-10-15)19-5-2-6-19)13-17(4-1)22-20-14-18(23-24-27-28-25-23)7-8-21(20)26-30-22/h1,3-4,7-8,13-15,19H,2,5-6,9-12H2,(H,24,25,27,28).
What are the key properties of 3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(2H-tetrazol-5-yl)-2,1-benzoxazole?
3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(2H-tetrazol-5-yl)-2,1-benzoxazole has a molecular weight of 400.49 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(2H-tetrazol-5-yl)-2,1-benzoxazole is sourced from PubChem (CID 170102738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).