(5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H25N3O3S — CID 126023642

IUPAC(5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCN1C(=O)/C(=C\c2ccc(N3CCCCC3)o2)C(=O)N(c2ccccc2)C1=S
InChIInChI=1S/C23H25N3O3S/c1-2-13-25-21(27)19(22(28)26(23(25)30)17-9-5-3-6-10-17)16-18-11-12-20(29-18)24-14-7-4-8-15-24/h3,5-6,9-12,16H,2,4,7-8,13-15H2,1H3/b19-16+
InChIKeyDUMMWWWPTVPOQT-KNTRCKAVSA-N
MW423.54 g/mol
LogP4.22
Rot. Bonds5

About (5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126023642) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126023642
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name(5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCN1C(=O)/C(=C\c2ccc(N3CCCCC3)o2)C(=O)N(c2ccccc2)C1=S
InChIInChI=1S/C23H25N3O3S/c1-2-13-25-21(27)19(22(28)26(23(25)30)17-9-5-3-6-10-17)16-18-11-12-20(29-18)24-14-7-4-8-15-24/h3,5-6,9-12,16H,2,4,7-8,13-15H2,1H3/b19-16+
InChIKeyDUMMWWWPTVPOQT-KNTRCKAVSA-N
XLogP4.22
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126023642) is (5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCN1C(=O)/C(=C\c2ccc(N3CCCCC3)o2)C(=O)N(c2ccccc2)C1=S.
What is the InChIKey of (5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DUMMWWWPTVPOQT-KNTRCKAVSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-2-13-25-21(27)19(22(28)26(23(25)30)17-9-5-3-6-10-17)16-18-11-12-20(29-18)24-14-7-4-8-15-24/h3,5-6,9-12,16H,2,4,7-8,13-15H2,1H3/b19-16+.
What are the key properties of (5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 423.54 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126023642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).