1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one

C23H23FN6O2 — CID 47048015

IUPAC1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one
SMILESCc1nnnn1C(Cc1cccc(F)c1)C(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C23H23FN6O2/c1-15-26-27-28-30(15)20(14-16-5-4-6-18(24)13-16)23(31)29-11-9-17(10-12-29)22-25-19-7-2-3-8-21(19)32-22/h2-8,13,17,20H,9-12,14H2,1H3
InChIKeyWXNBBNSRXXDIFJ-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.45
Rot. Bonds5

About 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one (PubChem CID 47048015) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one
PubChem CID47048015
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one
SMILESCc1nnnn1C(Cc1cccc(F)c1)C(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C23H23FN6O2/c1-15-26-27-28-30(15)20(14-16-5-4-6-18(24)13-16)23(31)29-11-9-17(10-12-29)22-25-19-7-2-3-8-21(19)32-22/h2-8,13,17,20H,9-12,14H2,1H3
InChIKeyWXNBBNSRXXDIFJ-UHFFFAOYSA-N
XLogP3.45
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one (CID 47048015) is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one is Cc1nnnn1C(Cc1cccc(F)c1)C(=O)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one?
The InChIKey is WXNBBNSRXXDIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-15-26-27-28-30(15)20(14-16-5-4-6-18(24)13-16)23(31)29-11-9-17(10-12-29)22-25-19-7-2-3-8-21(19)32-22/h2-8,13,17,20H,9-12,14H2,1H3.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one?
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one has a molecular weight of 434.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one is sourced from PubChem (CID 47048015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).