6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C24H24N4O2S — CID 71261699

IUPAC6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CCC(Cc4nc5ccccc5s4)CC3)cnc2N1
InChIInChI=1S/C24H24N4O2S/c29-21-7-6-18-13-17(15-25-24(18)27-21)5-8-23(30)28-11-9-16(10-12-28)14-22-26-19-3-1-2-4-20(19)31-22/h1-5,8,13,15-16H,6-7,9-12,14H2,(H,25,27,29)/b8-5+
InChIKeyNBUJSSROUNEIJV-VMPITWQZSA-N
MW432.55 g/mol
LogP4.07
Rot. Bonds4

About 6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 71261699) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID71261699
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CCC(Cc4nc5ccccc5s4)CC3)cnc2N1
InChIInChI=1S/C24H24N4O2S/c29-21-7-6-18-13-17(15-25-24(18)27-21)5-8-23(30)28-11-9-16(10-12-28)14-22-26-19-3-1-2-4-20(19)31-22/h1-5,8,13,15-16H,6-7,9-12,14H2,(H,25,27,29)/b8-5+
InChIKeyNBUJSSROUNEIJV-VMPITWQZSA-N
XLogP4.07
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 71261699) is 6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(/C=C/C(=O)N3CCC(Cc4nc5ccccc5s4)CC3)cnc2N1.
What is the InChIKey of 6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is NBUJSSROUNEIJV-VMPITWQZSA-N. The full InChI is InChI=1S/C24H24N4O2S/c29-21-7-6-18-13-17(15-25-24(18)27-21)5-8-23(30)28-11-9-16(10-12-28)14-22-26-19-3-1-2-4-20(19)31-22/h1-5,8,13,15-16H,6-7,9-12,14H2,(H,25,27,29)/b8-5+.
What are the key properties of 6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 432.55 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 71261699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).