(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

C16H22N6O2 — CID 138624381

IUPAC(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
SMILESCc1cc(/C=C/C(=O)N2CCC[C@@H](Cn3cc(CN)nn3)C2)no1
InChIInChI=1S/C16H22N6O2/c1-12-7-14(19-24-12)4-5-16(23)21-6-2-3-13(9-21)10-22-11-15(8-17)18-20-22/h4-5,7,11,13H,2-3,6,8-10,17H2,1H3/b5-4+/t13-/m1/s1
InChIKeyKOKZOTDOIRKYSU-MUBLQREKSA-N
MW330.39 g/mol
LogP0.99
Rot. Bonds5

About (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

(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 (PubChem CID 138624381) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138624381
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name(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
SMILESCc1cc(/C=C/C(=O)N2CCC[C@@H](Cn3cc(CN)nn3)C2)no1
InChIInChI=1S/C16H22N6O2/c1-12-7-14(19-24-12)4-5-16(23)21-6-2-3-13(9-21)10-22-11-15(8-17)18-20-22/h4-5,7,11,13H,2-3,6,8-10,17H2,1H3/b5-4+/t13-/m1/s1
InChIKeyKOKZOTDOIRKYSU-MUBLQREKSA-N
XLogP0.99
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 ≤ 50.99
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

1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 129495083
[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 31192928
[(3S)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 31053519
(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
[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone
CID 45192228
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 31107020
[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 45210866
tert-butyl 3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
CID 121208608
(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
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
[1-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]triazol-4-yl]methanamine
CID 129496227
[(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone
CID 95047345

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(/C=C/C(=O)N2CCC[C@@H](Cn3cc(CN)nn3)C2)no1.
What is the InChIKey of (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?
The InChIKey is KOKZOTDOIRKYSU-MUBLQREKSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-12-7-14(19-24-12)4-5-16(23)21-6-2-3-13(9-21)10-22-11-15(8-17)18-20-22/h4-5,7,11,13H,2-3,6,8-10,17H2,1H3/b5-4+/t13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 330.39 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138624381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).