2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole

C19H21ClN4O — CID 126779619

IUPAC2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole
SMILESClc1cnccc1N1CCN(CCCc2nc3ccccc3o2)CC1
InChIInChI=1S/C19H21ClN4O/c20-15-14-21-8-7-17(15)24-12-10-23(11-13-24)9-3-6-19-22-16-4-1-2-5-18(16)25-19/h1-2,4-5,7-8,14H,3,6,9-13H2
InChIKeyKPUDZXUPZQSYDL-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.63
Rot. Bonds5

About 2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole

2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole (PubChem CID 126779619) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is 2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole
PubChem CID126779619
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole
SMILESClc1cnccc1N1CCN(CCCc2nc3ccccc3o2)CC1
InChIInChI=1S/C19H21ClN4O/c20-15-14-21-8-7-17(15)24-12-10-23(11-13-24)9-3-6-19-22-16-4-1-2-5-18(16)25-19/h1-2,4-5,7-8,14H,3,6,9-13H2
InChIKeyKPUDZXUPZQSYDL-UHFFFAOYSA-N
XLogP3.63
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1,3-benzoxazole
CID 90644065
2-(3-piperidin-1-ylpropyl)-1,3-benzoxazole
CID 139877726
2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole
CID 22989639
(2R)-1-[4-[3-(1,3-benzoxazol-2-yl)propyl]piperazin-1-yl]propan-2-ol
CID 95309136
2-[3-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1,3-benzoxazole
CID 126788904
2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide
CID 126770961
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
1-(2-chlorophenyl)-4-(3-chloro-4-pyridinyl)piperazine
CID 133352048
2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 79839795
1-[(3-chlorophenyl)methyl]-4-(3-chloro-4-pyridinyl)piperazine
CID 133358248
(2R)-1-[(2R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 95978172
(2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 95978173

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole (CID 126779619) is 2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole is Clc1cnccc1N1CCN(CCCc2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole?
The InChIKey is KPUDZXUPZQSYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O/c20-15-14-21-8-7-17(15)24-12-10-23(11-13-24)9-3-6-19-22-16-4-1-2-5-18(16)25-19/h1-2,4-5,7-8,14H,3,6,9-13H2.
What are the key properties of 2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole?
2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole has a molecular weight of 356.86 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole is sourced from PubChem (CID 126779619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).