1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine

C22H31N5O — CID 128967992

IUPAC1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine
SMILESCCN1CCC[C@@H](CN(C)C(C)c2nc3ccccc3o2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C22H31N5O/c1-5-27-12-8-9-17(21(27)18-13-23-26(4)15-18)14-25(3)16(2)22-24-19-10-6-7-11-20(19)28-22/h6-7,10-11,13,15-17,21H,5,8-9,12,14H2,1-4H3/t16?,17-,21+/m0/s1
InChIKeyHFTGTBWYYQMLRB-HBRZWPCVSA-N
MW381.52 g/mol
LogP4.03
Rot. Bonds6

About 1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine

1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine (PubChem CID 128967992) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine
PubChem CID128967992
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine
SMILESCCN1CCC[C@@H](CN(C)C(C)c2nc3ccccc3o2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C22H31N5O/c1-5-27-12-8-9-17(21(27)18-13-23-26(4)15-18)14-25(3)16(2)22-24-19-10-6-7-11-20(19)28-22/h6-7,10-11,13,15-17,21H,5,8-9,12,14H2,1-4H3/t16?,17-,21+/m0/s1
InChIKeyHFTGTBWYYQMLRB-HBRZWPCVSA-N
XLogP4.03
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine
CID 128998863
(2R)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpropanamide
CID 129331889
1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)methanamine
CID 128998835
1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylmethanamine
CID 129007804
(2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide
CID 129328845
N-[(6-ethoxy-2-pyridinyl)methyl]-1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methylmethanamine
CID 129007334
1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 128999095
1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine
CID 128971263
1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol
CID 128968896
4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide
CID 129005481
(1R)-1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]ethanamine
CID 129336240
4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile
CID 128998474

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine (CID 128967992) is 1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine is CCN1CCC[C@@H](CN(C)C(C)c2nc3ccccc3o2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine?
The InChIKey is HFTGTBWYYQMLRB-HBRZWPCVSA-N. The full InChI is InChI=1S/C22H31N5O/c1-5-27-12-8-9-17(21(27)18-13-23-26(4)15-18)14-25(3)16(2)22-24-19-10-6-7-11-20(19)28-22/h6-7,10-11,13,15-17,21H,5,8-9,12,14H2,1-4H3/t16?,17-,21+/m0/s1.
What are the key properties of 1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine?
1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine has a molecular weight of 381.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 128967992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).