(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H25N3O2S — CID 2927522

IUPAC(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC(C)N1C(=O)/C(=C\c2cc3c4c(c2)CCCN4CCC3)C(=O)NC1=S
InChIInChI=1S/C21H25N3O2S/c1-3-13(2)24-20(26)17(19(25)22-21(24)27)12-14-10-15-6-4-8-23-9-5-7-16(11-14)18(15)23/h10-13H,3-9H2,1-2H3,(H,22,25,27)/b17-12-
InChIKeyDKASVHITOBKZRI-ATVHPVEESA-N
MW383.52 g/mol
LogP2.81
Rot. Bonds3

About (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2927522) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2927522
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC(C)N1C(=O)/C(=C\c2cc3c4c(c2)CCCN4CCC3)C(=O)NC1=S
InChIInChI=1S/C21H25N3O2S/c1-3-13(2)24-20(26)17(19(25)22-21(24)27)12-14-10-15-6-4-8-23-9-5-7-16(11-14)18(15)23/h10-13H,3-9H2,1-2H3,(H,22,25,27)/b17-12-
InChIKeyDKASVHITOBKZRI-ATVHPVEESA-N
XLogP2.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-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-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2927522) is (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCC(C)N1C(=O)/C(=C\c2cc3c4c(c2)CCCN4CCC3)C(=O)NC1=S.
What is the InChIKey of (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DKASVHITOBKZRI-ATVHPVEESA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-3-13(2)24-20(26)17(19(25)22-21(24)27)12-14-10-15-6-4-8-23-9-5-7-16(11-14)18(15)23/h10-13H,3-9H2,1-2H3,(H,22,25,27)/b17-12-.
What are the key properties of (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 383.52 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2927522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).