6-[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 78056448

IUPAC6-[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=CC(=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)
InChIKeyNBUJSSROUNEIJV-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.07
Rot. Bonds4

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

6-[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 78056448) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 6-[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-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID78056448
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name6-[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=CC(=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)
InChIKeyNBUJSSROUNEIJV-UHFFFAOYSA-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'}

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Related Compounds

6-[3-(azetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926898
6-[3-[4-(3-hydroxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 78056430
6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71261710
6-[3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926941
6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262297
6-[(E)-3-[(3aS,6aR)-2-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262306
(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;6-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;hydrochloride
CID 161019761
3-(1-benzothiophen-2-ylmethoxy)azetidine;6-[(E)-3-[3-(1-benzothiophen-2-ylmethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride
CID 159595208
6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 139490316
6-[(E)-3-(4-methyl-4-phenylazepan-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262284
6-[(E)-3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 118318673
6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 123240353

Frequently Asked Questions

What is the IUPAC name of 6-[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-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 78056448) is 6-[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-[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-[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=CC(=O)N3CCC(Cc4nc5ccccc5s4)CC3)cnc2N1.
What is the InChIKey of 6-[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-UHFFFAOYSA-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).
What are the key properties of 6-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[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-[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 78056448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).