5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole;hydrochloride

C18H21ClN4O3 — CID 90254968

IUPAC5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole;hydrochloride
SMILESCOc1ccc2oc(N3CCNCC3COc3cccnc3)nc2c1.Cl
InChIInChI=1S/C18H20N4O3.ClH/c1-23-14-4-5-17-16(9-14)21-18(25-17)22-8-7-20-10-13(22)12-24-15-3-2-6-19-11-15;/h2-6,9,11,13,20H,7-8,10,12H2,1H3;1H
InChIKeyYDVQGFNVBVHWPW-UHFFFAOYSA-N
MW376.84 g/mol
LogP2.51
Rot. Bonds5

About 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole;hydrochloride

5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole;hydrochloride (PubChem CID 90254968) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole;hydrochloride.

Molecular Properties

Compound Name5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole;hydrochloride
PubChem CID90254968
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole;hydrochloride
SMILESCOc1ccc2oc(N3CCNCC3COc3cccnc3)nc2c1.Cl
InChIInChI=1S/C18H20N4O3.ClH/c1-23-14-4-5-17-16(9-14)21-18(25-17)22-8-7-20-10-13(22)12-24-15-3-2-6-19-11-15;/h2-6,9,11,13,20H,7-8,10,12H2,1H3;1H
InChIKeyYDVQGFNVBVHWPW-UHFFFAOYSA-N
XLogP2.51
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-{[2-({4-chloro-3-[2-(dimethylamino)ethoxy]phenyl}amino)-1,3-benzoxazol-5-yl]oxy}-N-methylpyridine-2-carboxamide
CID 11248659
4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)amino]-7-fluoro-1,3-benzoxazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 11283899
4-[(2-{[4-chloro-3-(piperidin-4-ylmethoxy)phenyl]amino}-1,3-benzoxazol-5-yl)oxy]-N-methylpyridine-2-carboxamide
CID 11341153
4-{[2-({4-chloro-3-[2-(diethylamino)ethoxy]phenyl}amino)-1,3-benzoxazol-5-yl]oxy}-N-methylpyridine-2-carboxamide
CID 11352732
4-{2-[4-chloro-3-((2S)-1-methyl-pyrrolidin-2-ylmethoxy)-phenylamino]-benzooxazol-5-yloxy}-pyridine-2-carboxylic acid amide
CID 11454711
4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 11620410
4-{[2-({4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl}amino)-1,3-benzoxazol-5-yl]oxy}-N-methylpyridine-2-carboxamide
CID 11752517
4-({2-[(4-Chlorophenyl)amino]-1,3-benzoxazol-5-yl}oxy)-n-methylpyridine-2-carboxamide
CID 17755310
4-[(2-{[4-chloro-3-(morpholin-4-ylmethyl)phenyl]amino}-1,3-benzoxazol-5-yl)oxy]-N-methylpyridine-2-carboxamide
CID 17755311
N-{4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl}-5-{[2-(methylamino)pyrimidin-4-yl]oxy}-1,3-benzoxazol-2-amine
CID 17755399
N-methyl-4-({2-[methyl(phenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)pyridine-2-carboxamide
CID 22040802
4-(2-(4-isopropylphenylamino)benzo[d]oxazol-5-yloxy)-N-methylpicolinamide
CID 22040407

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole;hydrochloride?
The IUPAC name of 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole;hydrochloride (CID 90254968) is 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole;hydrochloride.
What is the SMILES notation for 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole;hydrochloride?
The canonical SMILES for 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole;hydrochloride is COc1ccc2oc(N3CCNCC3COc3cccnc3)nc2c1.Cl.
What is the InChIKey of 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole;hydrochloride?
The InChIKey is YDVQGFNVBVHWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3.ClH/c1-23-14-4-5-17-16(9-14)21-18(25-17)22-8-7-20-10-13(22)12-24-15-3-2-6-19-11-15;/h2-6,9,11,13,20H,7-8,10,12H2,1H3;1H.
What are the key properties of 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole;hydrochloride?
5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole;hydrochloride has a molecular weight of 376.84 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole;hydrochloride is sourced from PubChem (CID 90254968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).