(E)-3-[4-(2,3-dihydro-1H-triazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

C21H24N6O2 — CID 146206201

IUPAC(E)-3-[4-(2,3-dihydro-1H-triazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cnccc1C1=CNNN1)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H24N6O2/c28-21(6-3-17-13-22-8-7-19(17)20-14-23-26-25-20)24-18-4-1-16(2-5-18)15-27-9-11-29-12-10-27/h1-8,13-14,23,25-26H,9-12,15H2,(H,24,28)/b6-3+
InChIKeyRVTZMMDKWKOCDH-ZZXKWVIFSA-N
MW392.46 g/mol
LogP1.48
Rot. Bonds6

About (E)-3-[4-(2,3-dihydro-1H-triazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

(E)-3-[4-(2,3-dihydro-1H-triazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (PubChem CID 146206201) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is (E)-3-[4-(2,3-dihydro-1H-triazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2,3-dihydro-1H-triazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
PubChem CID146206201
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name(E)-3-[4-(2,3-dihydro-1H-triazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cnccc1C1=CNNN1)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H24N6O2/c28-21(6-3-17-13-22-8-7-19(17)20-14-23-26-25-20)24-18-4-1-16(2-5-18)15-27-9-11-29-12-10-27/h1-8,13-14,23,25-26H,9-12,15H2,(H,24,28)/b6-3+
InChIKeyRVTZMMDKWKOCDH-ZZXKWVIFSA-N
XLogP1.48
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,3-dihydro-1H-triazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(2,3-dihydro-1H-triazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (CID 146206201) is (E)-3-[4-(2,3-dihydro-1H-triazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2,3-dihydro-1H-triazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2,3-dihydro-1H-triazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is O=C(/C=C/c1cnccc1C1=CNNN1)Nc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of (E)-3-[4-(2,3-dihydro-1H-triazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is RVTZMMDKWKOCDH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H24N6O2/c28-21(6-3-17-13-22-8-7-19(17)20-14-23-26-25-20)24-18-4-1-16(2-5-18)15-27-9-11-29-12-10-27/h1-8,13-14,23,25-26H,9-12,15H2,(H,24,28)/b6-3+.
What are the key properties of (E)-3-[4-(2,3-dihydro-1H-triazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
(E)-3-[4-(2,3-dihydro-1H-triazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 392.46 g/mol, XLogP of 1.48, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,3-dihydro-1H-triazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 146206201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).