(E)-3-[4-(3H-benzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

C26H25N5O2 — CID 126568629

IUPAC(E)-3-[4-(3H-benzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cnccc1-c1ccc2nc[nH]c2c1)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C26H25N5O2/c32-26(30-22-5-1-19(2-6-22)17-31-11-13-33-14-12-31)8-4-21-16-27-10-9-23(21)20-3-7-24-25(15-20)29-18-28-24/h1-10,15-16,18H,11-14,17H2,(H,28,29)(H,30,32)/b8-4+
InChIKeyGHUGJYUFZCOUPW-XBXARRHUSA-N
MW439.52 g/mol
LogP4.11
Rot. Bonds6

About (E)-3-[4-(3H-benzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

(E)-3-[4-(3H-benzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (PubChem CID 126568629) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (E)-3-[4-(3H-benzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(3H-benzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
PubChem CID126568629
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name(E)-3-[4-(3H-benzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cnccc1-c1ccc2nc[nH]c2c1)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C26H25N5O2/c32-26(30-22-5-1-19(2-6-22)17-31-11-13-33-14-12-31)8-4-21-16-27-10-9-23(21)20-3-7-24-25(15-20)29-18-28-24/h1-10,15-16,18H,11-14,17H2,(H,28,29)(H,30,32)/b8-4+
InChIKeyGHUGJYUFZCOUPW-XBXARRHUSA-N
XLogP4.11
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3H-benzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(3H-benzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (CID 126568629) is (E)-3-[4-(3H-benzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(3H-benzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(3H-benzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is O=C(/C=C/c1cnccc1-c1ccc2nc[nH]c2c1)Nc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of (E)-3-[4-(3H-benzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is GHUGJYUFZCOUPW-XBXARRHUSA-N. The full InChI is InChI=1S/C26H25N5O2/c32-26(30-22-5-1-19(2-6-22)17-31-11-13-33-14-12-31)8-4-21-16-27-10-9-23(21)20-3-7-24-25(15-20)29-18-28-24/h1-10,15-16,18H,11-14,17H2,(H,28,29)(H,30,32)/b8-4+.
What are the key properties of (E)-3-[4-(3H-benzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
(E)-3-[4-(3H-benzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 439.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3H-benzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126568629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).