pentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

C25H27FN6O3 — CID 71114201

IUPACpentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCCC(CC)OC(=O)N1CCC(c2nc3cc(-c4ccc(-n5cnnn5)cc4F)ccc3o2)CC1
InChIInChI=1S/C25H27FN6O3/c1-3-19(4-2)34-25(33)31-11-9-16(10-12-31)24-28-22-13-17(5-8-23(22)35-24)20-7-6-18(14-21(20)26)32-15-27-29-30-32/h5-8,13-16,19H,3-4,9-12H2,1-2H3
InChIKeyFSNYYNXPWJDFIV-UHFFFAOYSA-N
MW478.53 g/mol
LogP5.11
Rot. Bonds6

About pentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

pentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (PubChem CID 71114201) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is pentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
PubChem CID71114201
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Namepentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCCC(CC)OC(=O)N1CCC(c2nc3cc(-c4ccc(-n5cnnn5)cc4F)ccc3o2)CC1
InChIInChI=1S/C25H27FN6O3/c1-3-19(4-2)34-25(33)31-11-9-16(10-12-31)24-28-22-13-17(5-8-23(22)35-24)20-7-6-18(14-21(20)26)32-15-27-29-30-32/h5-8,13-16,19H,3-4,9-12H2,1-2H3
InChIKeyFSNYYNXPWJDFIV-UHFFFAOYSA-N
XLogP5.11
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of pentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (CID 71114201) is pentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for pentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for pentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is CCC(CC)OC(=O)N1CCC(c2nc3cc(-c4ccc(-n5cnnn5)cc4F)ccc3o2)CC1.
What is the InChIKey of pentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is FSNYYNXPWJDFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-3-19(4-2)34-25(33)31-11-9-16(10-12-31)24-28-22-13-17(5-8-23(22)35-24)20-7-6-18(14-21(20)26)32-15-27-29-30-32/h5-8,13-16,19H,3-4,9-12H2,1-2H3.
What are the key properties of pentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
pentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71114201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).