N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide

C22H25N3O4S — CID 19357984

IUPACN-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(O)c3)C(CC)SC2=O)cc1
InChIInChI=1S/C22H25N3O4S/c1-4-19-21(15-8-11-18(29-3)17(26)12-15)24-25(22(28)30-19)13-14-6-9-16(10-7-14)23-20(27)5-2/h6-12,19,26H,4-5,13H2,1-3H3,(H,23,27)
InChIKeyRYTLQNODXMBGIH-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.60
Rot. Bonds7

About N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide

N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide (PubChem CID 19357984) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide
PubChem CID19357984
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(O)c3)C(CC)SC2=O)cc1
InChIInChI=1S/C22H25N3O4S/c1-4-19-21(15-8-11-18(29-3)17(26)12-15)24-25(22(28)30-19)13-14-6-9-16(10-7-14)23-20(27)5-2/h6-12,19,26H,4-5,13H2,1-3H3,(H,23,27)
InChIKeyRYTLQNODXMBGIH-UHFFFAOYSA-N
XLogP4.60
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]acetamide
CID 19357967
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
3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one
CID 19357869
N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]acetamide
CID 19357893
N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]butanamide
CID 19357911
4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid
CID 19358156
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
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-[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 N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide?
The IUPAC name of N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide (CID 19357984) is N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide?
The canonical SMILES for N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide is CCC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(O)c3)C(CC)SC2=O)cc1.
What is the InChIKey of N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide?
The InChIKey is RYTLQNODXMBGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-19-21(15-8-11-18(29-3)17(26)12-15)24-25(22(28)30-19)13-14-6-9-16(10-7-14)23-20(27)5-2/h6-12,19,26H,4-5,13H2,1-3H3,(H,23,27).
What are the key properties of N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide?
N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide has a molecular weight of 427.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide is sourced from PubChem (CID 19357984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).