3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole

C19H22N4O2 — CID 142644427

IUPAC3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
SMILESc1cnc(OCCCN2CCC(c3noc4ccccc34)CC2)nc1
InChIInChI=1S/C19H22N4O2/c1-2-6-17-16(5-1)18(22-25-17)15-7-12-23(13-8-15)11-4-14-24-19-20-9-3-10-21-19/h1-3,5-6,9-10,15H,4,7-8,11-14H2
InChIKeyMIHZJZLEBACDGH-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.27
Rot. Bonds6

About 3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole

3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole (PubChem CID 142644427) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
PubChem CID142644427
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
SMILESc1cnc(OCCCN2CCC(c3noc4ccccc34)CC2)nc1
InChIInChI=1S/C19H22N4O2/c1-2-6-17-16(5-1)18(22-25-17)15-7-12-23(13-8-15)11-4-14-24-19-20-9-3-10-21-19/h1-3,5-6,9-10,15H,4,7-8,11-14H2
InChIKeyMIHZJZLEBACDGH-UHFFFAOYSA-N
XLogP3.27
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.27
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

6-fluoro-3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 15384967
3-(1-benzylpiperidin-4-yl)-1,2-benzoxazole;ethane
CID 91553600
acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 159757597
5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 140972227
1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid
CID 67593546
3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride
CID 13076451
6-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]imidazo[1,2-c]pyrimidin-5-one
CID 170960956
4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid
CID 15941056
(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 174292430
6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride
CID 70245042
3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine
CID 167189702
2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride
CID 158688276

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole (CID 142644427) is 3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole is c1cnc(OCCCN2CCC(c3noc4ccccc34)CC2)nc1.
What is the InChIKey of 3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is MIHZJZLEBACDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-2-6-17-16(5-1)18(22-25-17)15-7-12-23(13-8-15)11-4-14-24-19-20-9-3-10-21-19/h1-3,5-6,9-10,15H,4,7-8,11-14H2.
What are the key properties of 3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole?
3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 338.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 142644427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).