(E)-1-[(3S)-3-[[2-(aminomethyl)-1,3-oxazol-5-yl]methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one

C16H22N6O2 — CID 138624388

IUPAC(E)-1-[(3S)-3-[[2-(aminomethyl)-1,3-oxazol-5-yl]methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one
SMILESCn1cc(/C=C/C(=O)N2CCC[C@@H](Cc3cnc(CN)o3)C2)nn1
InChIInChI=1S/C16H22N6O2/c1-21-11-13(19-20-21)4-5-16(23)22-6-2-3-12(10-22)7-14-9-18-15(8-17)24-14/h4-5,9,11-12H,2-3,6-8,10,17H2,1H3/b5-4+/t12-/m0/s1
InChIKeyQCVCGIFWVNBLQM-ITKZLYELSA-N
MW330.39 g/mol
LogP0.76
Rot. Bonds5

About (E)-1-[(3S)-3-[[2-(aminomethyl)-1,3-oxazol-5-yl]methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one

(E)-1-[(3S)-3-[[2-(aminomethyl)-1,3-oxazol-5-yl]methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one (PubChem CID 138624388) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (E)-1-[(3S)-3-[[2-(aminomethyl)-1,3-oxazol-5-yl]methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-[[2-(aminomethyl)-1,3-oxazol-5-yl]methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one
PubChem CID138624388
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name(E)-1-[(3S)-3-[[2-(aminomethyl)-1,3-oxazol-5-yl]methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one
SMILESCn1cc(/C=C/C(=O)N2CCC[C@@H](Cc3cnc(CN)o3)C2)nn1
InChIInChI=1S/C16H22N6O2/c1-21-11-13(19-20-21)4-5-16(23)22-6-2-3-12(10-22)7-14-9-18-15(8-17)24-14/h4-5,9,11-12H,2-3,6-8,10,17H2,1H3/b5-4+/t12-/m0/s1
InChIKeyQCVCGIFWVNBLQM-ITKZLYELSA-N
XLogP0.76
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)prop-2-en-1-one
CID 138624381
tert-butyl N-ethyl-N-[[1-[[(3R)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]methyl]triazol-4-yl]methyl]carbamate;tert-butyl N-methyl-N-[[1-[[(3R)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]methyl]triazol-4-yl]methyl]carbamate;(E)-1-[(3R)-3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one;(E)-1-[(3R)-3-[[4-(ethylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one;(E)-1-[(3S)-3-[(2-ethyl-1,3-oxazol-5-yl)methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one;(E)-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)prop-2-en-1-one;(E)-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]-3-(5-methyl-1,3-oxazol-2-yl)prop-2-en-1-one;(E)-3-(1-methylpyrazol-4-yl)-1-[(3R)-3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 157397405
2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
CID 76954162
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 43422077
(E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 159330970
(E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132778311
(3-aminopiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 121200479
(E)-3-(1-methylpyrazol-4-yl)-1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132766486
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
CID 76954170
(E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 132766834
1-[3-(methylaminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one;hydrochloride
CID 126789910
4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 43589542

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-[[2-(aminomethyl)-1,3-oxazol-5-yl]methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-[[2-(aminomethyl)-1,3-oxazol-5-yl]methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one (CID 138624388) is (E)-1-[(3S)-3-[[2-(aminomethyl)-1,3-oxazol-5-yl]methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-[[2-(aminomethyl)-1,3-oxazol-5-yl]methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-[[2-(aminomethyl)-1,3-oxazol-5-yl]methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one is Cn1cc(/C=C/C(=O)N2CCC[C@@H](Cc3cnc(CN)o3)C2)nn1.
What is the InChIKey of (E)-1-[(3S)-3-[[2-(aminomethyl)-1,3-oxazol-5-yl]methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one?
The InChIKey is QCVCGIFWVNBLQM-ITKZLYELSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-21-11-13(19-20-21)4-5-16(23)22-6-2-3-12(10-22)7-14-9-18-15(8-17)24-14/h4-5,9,11-12H,2-3,6-8,10,17H2,1H3/b5-4+/t12-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-[[2-(aminomethyl)-1,3-oxazol-5-yl]methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one?
(E)-1-[(3S)-3-[[2-(aminomethyl)-1,3-oxazol-5-yl]methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one has a molecular weight of 330.39 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-[[2-(aminomethyl)-1,3-oxazol-5-yl]methyl]piperidin-1-yl]-3-(1-methyltriazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 138624388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).