2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole

C23H22N4O3 — CID 30868127

IUPAC2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
SMILESc1ccc2oc([C@@H]3CCCN(Cc4cn[nH]c4-c4ccc5c(c4)OCO5)C3)nc2c1
InChIInChI=1S/C23H22N4O3/c1-2-6-19-18(5-1)25-23(30-19)16-4-3-9-27(12-16)13-17-11-24-26-22(17)15-7-8-20-21(10-15)29-14-28-20/h1-2,5-8,10-11,16H,3-4,9,12-14H2,(H,24,26)/t16-/m1/s1
InChIKeyJVLZDTIQEXJJHJ-MRXNPFEDSA-N
MW402.45 g/mol
LogP4.33
Rot. Bonds4

About 2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole

2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole (PubChem CID 30868127) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
PubChem CID30868127
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
SMILESc1ccc2oc([C@@H]3CCCN(Cc4cn[nH]c4-c4ccc5c(c4)OCO5)C3)nc2c1
InChIInChI=1S/C23H22N4O3/c1-2-6-19-18(5-1)25-23(30-19)16-4-3-9-27(12-16)13-17-11-24-26-22(17)15-7-8-20-21(10-15)29-14-28-20/h1-2,5-8,10-11,16H,3-4,9,12-14H2,(H,24,26)/t16-/m1/s1
InChIKeyJVLZDTIQEXJJHJ-MRXNPFEDSA-N
XLogP4.33
TPSA76.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
CID 45225018
1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidin-3-amine
CID 126776595
(2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine
CID 29258251
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]methanol
CID 110009367
1,3-benzodioxol-5-yl-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanone
CID 45187766
2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126767222
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 42960378
2-[(3S)-1-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
CID 25373315
2-[1-(2-methoxyethyl)piperidin-3-yl]-1,3-benzoxazole
CID 86984025
2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126811031
2-[(3S)-1-[3-(1-methylpyrazol-4-yl)propyl]piperidin-3-yl]-1,3-benzoxazole
CID 95585766
1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-4-(methoxymethyl)piperidine
CID 126783125

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole (CID 30868127) is 2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole is c1ccc2oc([C@@H]3CCCN(Cc4cn[nH]c4-c4ccc5c(c4)OCO5)C3)nc2c1.
What is the InChIKey of 2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole?
The InChIKey is JVLZDTIQEXJJHJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-2-6-19-18(5-1)25-23(30-19)16-4-3-9-27(12-16)13-17-11-24-26-22(17)15-7-8-20-21(10-15)29-14-28-20/h1-2,5-8,10-11,16H,3-4,9,12-14H2,(H,24,26)/t16-/m1/s1.
What are the key properties of 2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole?
2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole has a molecular weight of 402.45 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 30868127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).