(5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H18N4O4S — CID 73253712

IUPAC(5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H18N4O4S/c25-17-15(18(26)24(20(29)21-17)14-5-2-1-3-6-14)13-22-8-10-23(11-9-22)19(27)16-7-4-12-28-16/h1-7,12-13H,8-11H2,(H,21,25,29)/b15-13+
InChIKeyMQSHSDADITVFIS-FYWRMAATSA-N
MW410.46 g/mol
LogP1.37
Rot. Bonds3

About (5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 73253712) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is (5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID73253712
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name(5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H18N4O4S/c25-17-15(18(26)24(20(29)21-17)14-5-2-1-3-6-14)13-22-8-10-23(11-9-22)19(27)16-7-4-12-28-16/h1-7,12-13H,8-11H2,(H,21,25,29)/b15-13+
InChIKeyMQSHSDADITVFIS-FYWRMAATSA-N
XLogP1.37
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(5E)-1-(4-chlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 982199
(5Z)-1-(2-fluorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99889423
1-(2,3-dichlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3497077
(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 25452099
(5E)-1-(3-methoxyphenyl)-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73253710
furan-2-yl-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 754221
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(furan-2-yl)methanone
CID 2225250
4-(furan-2-carbonyl)-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]piperazine-1-carboxamide
CID 7209011
4-(furan-2-carbonyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazine-1-carboxamide
CID 7209010
(5Z)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867946
5-(furan-2-ylmethylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one
CID 173085736
2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 55119191

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 73253712) is (5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of (5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MQSHSDADITVFIS-FYWRMAATSA-N. The full InChI is InChI=1S/C20H18N4O4S/c25-17-15(18(26)24(20(29)21-17)14-5-2-1-3-6-14)13-22-8-10-23(11-9-22)19(27)16-7-4-12-28-16/h1-7,12-13H,8-11H2,(H,21,25,29)/b15-13+.
What are the key properties of (5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 410.46 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 73253712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).