(5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C24H24N6O2S — CID 58312866

IUPAC(5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESO=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccc5cccnc5n4)CC3)n2)S1
InChIInChI=1S/C24H24N6O2S/c31-20-13-22(32)33-21(20)12-18-5-9-27-24(29-18)30-10-6-16(7-11-30)14-25-15-19-4-3-17-2-1-8-26-23(17)28-19/h1-5,8-9,12,16,25H,6-7,10-11,13-15H2/b21-12-
InChIKeyWYSOTCZUNRIZBK-MTJSOVHGSA-N
MW460.56 g/mol
LogP3.00
Rot. Bonds6

About (5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 58312866) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
PubChem CID58312866
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name(5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESO=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccc5cccnc5n4)CC3)n2)S1
InChIInChI=1S/C24H24N6O2S/c31-20-13-22(32)33-21(20)12-18-5-9-27-24(29-18)30-10-6-16(7-11-30)14-25-15-19-4-3-17-2-1-8-26-23(17)28-19/h1-5,8-9,12,16,25H,6-7,10-11,13-15H2/b21-12-
InChIKeyWYSOTCZUNRIZBK-MTJSOVHGSA-N
XLogP3.00
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione 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 (5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 58312866) is (5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccc5cccnc5n4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is WYSOTCZUNRIZBK-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H24N6O2S/c31-20-13-22(32)33-21(20)12-18-5-9-27-24(29-18)30-10-6-16(7-11-30)14-25-15-19-4-3-17-2-1-8-26-23(17)28-19/h1-5,8-9,12,16,25H,6-7,10-11,13-15H2/b21-12-.
What are the key properties of (5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 460.56 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[(1,8-naphthyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 58312866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).