5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole

C22H23N3O3 — CID 92577440

IUPAC5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole
SMILESc1ccc(CN2CCCCC[C@H]2c2cc(-c3ccc4c(c3)OCO4)on2)nc1
InChIInChI=1S/C22H23N3O3/c1-2-7-19(25(11-5-1)14-17-6-3-4-10-23-17)18-13-21(28-24-18)16-8-9-20-22(12-16)27-15-26-20/h3-4,6,8-10,12-13,19H,1-2,5,7,11,14-15H2/t19-/m0/s1
InChIKeyXPEGRLLMNFGMAH-IBGZPJMESA-N
MW377.44 g/mol
LogP4.58
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole

5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole (PubChem CID 92577440) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole
PubChem CID92577440
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole
SMILESc1ccc(CN2CCCCC[C@H]2c2cc(-c3ccc4c(c3)OCO4)on2)nc1
InChIInChI=1S/C22H23N3O3/c1-2-7-19(25(11-5-1)14-17-6-3-4-10-23-17)18-13-21(28-24-18)16-8-9-20-22(12-16)27-15-26-20/h3-4,6,8-10,12-13,19H,1-2,5,7,11,14-15H2/t19-/m0/s1
InChIKeyXPEGRLLMNFGMAH-IBGZPJMESA-N
XLogP4.58
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol
CID 110219940
5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole
CID 92571987
3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole
CID 92571981
5-propan-2-yl-3-[[(2R)-2-pyridin-2-ylpiperidin-1-yl]methyl]-1,2-oxazole
CID 124749238
3-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyridin-2-amine
CID 99932525
2-methyl-4-[(2R)-1-(pyridin-2-ylmethyl)piperidin-2-yl]pyrimidine
CID 95839903
N-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-2-yl]pyrimidin-2-amine
CID 127244807
2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine
CID 146419415
2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-fluorophenyl]pyridine
CID 146419408
5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol
CID 110219921
2-[3-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine
CID 146419423
2-[(2-chlorophenyl)methyl]-6-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyridine
CID 95817957

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole (CID 92577440) is 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole is c1ccc(CN2CCCCC[C@H]2c2cc(-c3ccc4c(c3)OCO4)on2)nc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole?
The InChIKey is XPEGRLLMNFGMAH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O3/c1-2-7-19(25(11-5-1)14-17-6-3-4-10-23-17)18-13-21(28-24-18)16-8-9-20-22(12-16)27-15-26-20/h3-4,6,8-10,12-13,19H,1-2,5,7,11,14-15H2/t19-/m0/s1.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole?
5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole has a molecular weight of 377.44 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole is sourced from PubChem (CID 92577440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).