5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one

C24H29N3O3S2 — CID 174461778

IUPAC5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one
SMILESCOc1ccc(C2=NN(Cc3ccc(N4CCSCC4)cc3)C(=O)SC2)cc1OC(C)C
InChIInChI=1S/C24H29N3O3S2/c1-17(2)30-23-14-19(6-9-22(23)29-3)21-16-32-24(28)27(25-21)15-18-4-7-20(8-5-18)26-10-12-31-13-11-26/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyCKCFEJBUCDLAHO-UHFFFAOYSA-N
MW471.65 g/mol
LogP5.11
Rot. Bonds7

About 5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one

5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one (PubChem CID 174461778) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one
PubChem CID174461778
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC Name5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one
SMILESCOc1ccc(C2=NN(Cc3ccc(N4CCSCC4)cc3)C(=O)SC2)cc1OC(C)C
InChIInChI=1S/C24H29N3O3S2/c1-17(2)30-23-14-19(6-9-22(23)29-3)21-16-32-24(28)27(25-21)15-18-4-7-20(8-5-18)26-10-12-31-13-11-26/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyCKCFEJBUCDLAHO-UHFFFAOYSA-N
XLogP5.11
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one 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 5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one?
The IUPAC name of 5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one (CID 174461778) is 5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one?
The canonical SMILES for 5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one is COc1ccc(C2=NN(Cc3ccc(N4CCSCC4)cc3)C(=O)SC2)cc1OC(C)C.
What is the InChIKey of 5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one?
The InChIKey is CKCFEJBUCDLAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-17(2)30-23-14-19(6-9-22(23)29-3)21-16-32-24(28)27(25-21)15-18-4-7-20(8-5-18)26-10-12-31-13-11-26/h4-9,14,17H,10-13,15-16H2,1-3H3.
What are the key properties of 5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one?
5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one has a molecular weight of 471.65 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 174461778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).