5-[3-[(E)-3-[4-(morpholin-4-ylmethyl)anilino]-3-oxoprop-1-enyl]-4-pyridinyl]thiophene-2-carboxamide

C24H24N4O3S — CID 126568696

IUPAC5-[3-[(E)-3-[4-(morpholin-4-ylmethyl)anilino]-3-oxoprop-1-enyl]-4-pyridinyl]thiophene-2-carboxamide
SMILESNC(=O)c1ccc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)s1
InChIInChI=1S/C24H24N4O3S/c25-24(30)22-7-6-21(32-22)20-9-10-26-15-18(20)3-8-23(29)27-19-4-1-17(2-5-19)16-28-11-13-31-14-12-28/h1-10,15H,11-14,16H2,(H2,25,30)(H,27,29)/b8-3+
InChIKeyCKYHGLQQZNNTMG-FPYGCLRLSA-N
MW448.55 g/mol
LogP3.39
Rot. Bonds7

About 5-[3-[(E)-3-[4-(morpholin-4-ylmethyl)anilino]-3-oxoprop-1-enyl]-4-pyridinyl]thiophene-2-carboxamide

5-[3-[(E)-3-[4-(morpholin-4-ylmethyl)anilino]-3-oxoprop-1-enyl]-4-pyridinyl]thiophene-2-carboxamide (PubChem CID 126568696) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 5-[3-[(E)-3-[4-(morpholin-4-ylmethyl)anilino]-3-oxoprop-1-enyl]-4-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-[(E)-3-[4-(morpholin-4-ylmethyl)anilino]-3-oxoprop-1-enyl]-4-pyridinyl]thiophene-2-carboxamide
PubChem CID126568696
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name5-[3-[(E)-3-[4-(morpholin-4-ylmethyl)anilino]-3-oxoprop-1-enyl]-4-pyridinyl]thiophene-2-carboxamide
SMILESNC(=O)c1ccc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)s1
InChIInChI=1S/C24H24N4O3S/c25-24(30)22-7-6-21(32-22)20-9-10-26-15-18(20)3-8-23(29)27-19-4-1-17(2-5-19)16-28-11-13-31-14-12-28/h1-10,15H,11-14,16H2,(H2,25,30)(H,27,29)/b8-3+
InChIKeyCKYHGLQQZNNTMG-FPYGCLRLSA-N
XLogP3.39
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.39
H-Bond Donors ≤ 52
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 5-[3-[(E)-3-[4-(morpholin-4-ylmethyl)anilino]-3-oxoprop-1-enyl]-4-pyridinyl]thiophene-2-carboxamide?
The IUPAC name of 5-[3-[(E)-3-[4-(morpholin-4-ylmethyl)anilino]-3-oxoprop-1-enyl]-4-pyridinyl]thiophene-2-carboxamide (CID 126568696) is 5-[3-[(E)-3-[4-(morpholin-4-ylmethyl)anilino]-3-oxoprop-1-enyl]-4-pyridinyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[3-[(E)-3-[4-(morpholin-4-ylmethyl)anilino]-3-oxoprop-1-enyl]-4-pyridinyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[3-[(E)-3-[4-(morpholin-4-ylmethyl)anilino]-3-oxoprop-1-enyl]-4-pyridinyl]thiophene-2-carboxamide is NC(=O)c1ccc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)s1.
What is the InChIKey of 5-[3-[(E)-3-[4-(morpholin-4-ylmethyl)anilino]-3-oxoprop-1-enyl]-4-pyridinyl]thiophene-2-carboxamide?
The InChIKey is CKYHGLQQZNNTMG-FPYGCLRLSA-N. The full InChI is InChI=1S/C24H24N4O3S/c25-24(30)22-7-6-21(32-22)20-9-10-26-15-18(20)3-8-23(29)27-19-4-1-17(2-5-19)16-28-11-13-31-14-12-28/h1-10,15H,11-14,16H2,(H2,25,30)(H,27,29)/b8-3+.
What are the key properties of 5-[3-[(E)-3-[4-(morpholin-4-ylmethyl)anilino]-3-oxoprop-1-enyl]-4-pyridinyl]thiophene-2-carboxamide?
5-[3-[(E)-3-[4-(morpholin-4-ylmethyl)anilino]-3-oxoprop-1-enyl]-4-pyridinyl]thiophene-2-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-3-[4-(morpholin-4-ylmethyl)anilino]-3-oxoprop-1-enyl]-4-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 126568696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).