(E)-3-[4-(1-methylbenzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

C27H27N5O2 — CID 126568503

IUPAC(E)-3-[4-(1-methylbenzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESCn1cnc2cc(-c3ccncc3/C=C/C(=O)Nc3ccc(CN4CCOCC4)cc3)ccc21
InChIInChI=1S/C27H27N5O2/c1-31-19-29-25-16-21(4-8-26(25)31)24-10-11-28-17-22(24)5-9-27(33)30-23-6-2-20(3-7-23)18-32-12-14-34-15-13-32/h2-11,16-17,19H,12-15,18H2,1H3,(H,30,33)/b9-5+
InChIKeyJABPAJZAVOREHB-WEVVVXLNSA-N
MW453.55 g/mol
LogP4.12
Rot. Bonds6

About (E)-3-[4-(1-methylbenzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

(E)-3-[4-(1-methylbenzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (PubChem CID 126568503) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is (E)-3-[4-(1-methylbenzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1-methylbenzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
PubChem CID126568503
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name(E)-3-[4-(1-methylbenzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESCn1cnc2cc(-c3ccncc3/C=C/C(=O)Nc3ccc(CN4CCOCC4)cc3)ccc21
InChIInChI=1S/C27H27N5O2/c1-31-19-29-25-16-21(4-8-26(25)31)24-10-11-28-17-22(24)5-9-27(33)30-23-6-2-20(3-7-23)18-32-12-14-34-15-13-32/h2-11,16-17,19H,12-15,18H2,1H3,(H,30,33)/b9-5+
InChIKeyJABPAJZAVOREHB-WEVVVXLNSA-N
XLogP4.12
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-methylbenzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(1-methylbenzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (CID 126568503) is (E)-3-[4-(1-methylbenzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1-methylbenzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1-methylbenzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is Cn1cnc2cc(-c3ccncc3/C=C/C(=O)Nc3ccc(CN4CCOCC4)cc3)ccc21.
What is the InChIKey of (E)-3-[4-(1-methylbenzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is JABPAJZAVOREHB-WEVVVXLNSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-31-19-29-25-16-21(4-8-26(25)31)24-10-11-28-17-22(24)5-9-27(33)30-23-6-2-20(3-7-23)18-32-12-14-34-15-13-32/h2-11,16-17,19H,12-15,18H2,1H3,(H,30,33)/b9-5+.
What are the key properties of (E)-3-[4-(1-methylbenzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
(E)-3-[4-(1-methylbenzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 453.55 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1-methylbenzimidazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126568503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).