5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H29N3O3S — CID 1398416

IUPAC5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOC1=CC=C(N2C(=O)C(=Cc3ccc(N4CCCCCC4)cc3)C(=O)NC2=S)CC1
InChIInChI=1S/C25H29N3O3S/c1-2-31-21-13-11-20(12-14-21)28-24(30)22(23(29)26-25(28)32)17-18-7-9-19(10-8-18)27-15-5-3-4-6-16-27/h7-11,13,17H,2-6,12,14-16H2,1H3,(H,26,29,32)
InChIKeyVJBSAJZQEJOPLX-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.29
Rot. Bonds5

About 5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1398416) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1398416
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOC1=CC=C(N2C(=O)C(=Cc3ccc(N4CCCCCC4)cc3)C(=O)NC2=S)CC1
InChIInChI=1S/C25H29N3O3S/c1-2-31-21-13-11-20(12-14-21)28-24(30)22(23(29)26-25(28)32)17-18-7-9-19(10-8-18)27-15-5-3-4-6-16-27/h7-11,13,17H,2-6,12,14-16H2,1H3,(H,26,29,32)
InChIKeyVJBSAJZQEJOPLX-UHFFFAOYSA-N
XLogP4.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-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

Related Compounds

(5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1390596
(5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21380711
(5E)-1-prop-2-enyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180166
(5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2201904
5-[(4-ethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90709855
(5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126234611
5-[(4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21212299
(5E)-1-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323842
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261589
5-[(3,4-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5129256
3-[[4-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2889085
(5E)-1-(3-ethoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261578

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1398416) is 5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOC1=CC=C(N2C(=O)C(=Cc3ccc(N4CCCCCC4)cc3)C(=O)NC2=S)CC1.
What is the InChIKey of 5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VJBSAJZQEJOPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-2-31-21-13-11-20(12-14-21)28-24(30)22(23(29)26-25(28)32)17-18-7-9-19(10-8-18)27-15-5-3-4-6-16-27/h7-11,13,17H,2-6,12,14-16H2,1H3,(H,26,29,32).
What are the key properties of 5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 451.59 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1398416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).