6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole

C25H25FN4O2 — CID 142050426

IUPAC6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole
SMILESFc1ccc2c(-c3ccc(OCCCN4CCN(c5ccccn5)CC4)cc3)noc2c1
InChIInChI=1S/C25H25FN4O2/c26-20-7-10-22-23(18-20)32-28-25(22)19-5-8-21(9-6-19)31-17-3-12-29-13-15-30(16-14-29)24-4-1-2-11-27-24/h1-2,4-11,18H,3,12-17H2
InChIKeyDTXVZPZHGOJZFP-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.62
Rot. Bonds7

About 6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole

6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole (PubChem CID 142050426) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole
PubChem CID142050426
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole
SMILESFc1ccc2c(-c3ccc(OCCCN4CCN(c5ccccn5)CC4)cc3)noc2c1
InChIInChI=1S/C25H25FN4O2/c26-20-7-10-22-23(18-20)32-28-25(22)19-5-8-21(9-6-19)31-17-3-12-29-13-15-30(16-14-29)24-4-1-2-11-27-24/h1-2,4-11,18H,3,12-17H2
InChIKeyDTXVZPZHGOJZFP-UHFFFAOYSA-N
XLogP4.62
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride
CID 177306596
6-fluoro-3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 15384967
(NE)-N-[1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butylidene]hydroxylamine
CID 11849818
1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol
CID 142050413
6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164617893
N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide
CID 15391752
5-fluoro-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1H-indole
CID 90469348
6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 140530485
7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 67178733
5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride
CID 21276129
6-fluoro-3-[1-[3-[4-(2-piperidin-1-ylethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164615296
2-[[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetamide
CID 39347761

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole (CID 142050426) is 6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole is Fc1ccc2c(-c3ccc(OCCCN4CCN(c5ccccn5)CC4)cc3)noc2c1.
What is the InChIKey of 6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole?
The InChIKey is DTXVZPZHGOJZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c26-20-7-10-22-23(18-20)32-28-25(22)19-5-8-21(9-6-19)31-17-3-12-29-13-15-30(16-14-29)24-4-1-2-11-27-24/h1-2,4-11,18H,3,12-17H2.
What are the key properties of 6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole?
6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole has a molecular weight of 432.50 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole is sourced from PubChem (CID 142050426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).