3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one

C19H21N3O3S — CID 19357869

IUPAC3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one
SMILESCCC1SC(=O)N(Cc2ccc(N)cc2)N=C1c1ccc(OC)c(O)c1
InChIInChI=1S/C19H21N3O3S/c1-3-17-18(13-6-9-16(25-2)15(23)10-13)21-22(19(24)26-17)11-12-4-7-14(20)8-5-12/h4-10,17,23H,3,11,20H2,1-2H3
InChIKeyHNLAQXFYJRKUSS-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.83
Rot. Bonds5

About 3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one

3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one (PubChem CID 19357869) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one
PubChem CID19357869
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one
SMILESCCC1SC(=O)N(Cc2ccc(N)cc2)N=C1c1ccc(OC)c(O)c1
InChIInChI=1S/C19H21N3O3S/c1-3-17-18(13-6-9-16(25-2)15(23)10-13)21-22(19(24)26-17)11-12-4-7-14(20)8-5-12/h4-10,17,23H,3,11,20H2,1-2H3
InChIKeyHNLAQXFYJRKUSS-UHFFFAOYSA-N
XLogP3.83
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-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

Related Compounds

N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide
CID 19357984
N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
CID 54056480
4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid
CID 19358156
N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide
CID 54152461
N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]acetamide
CID 19357967
N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]acetamide
CID 19357893
ethyl N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
CID 19358141
N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide
CID 54017873
N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]butanamide
CID 19357911
N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide
CID 19357917
N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide
CID 19358159
6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide
CID 54507442

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one?
The IUPAC name of 3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one (CID 19357869) is 3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one?
The canonical SMILES for 3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one is CCC1SC(=O)N(Cc2ccc(N)cc2)N=C1c1ccc(OC)c(O)c1.
What is the InChIKey of 3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one?
The InChIKey is HNLAQXFYJRKUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-3-17-18(13-6-9-16(25-2)15(23)10-13)21-22(19(24)26-17)11-12-4-7-14(20)8-5-12/h4-10,17,23H,3,11,20H2,1-2H3.
What are the key properties of 3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one?
3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one has a molecular weight of 371.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 19357869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).