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

C22H20F5N3O4S — CID 19358089

IUPACN-[4-[[5-(3-ethoxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide
SMILESCCOc1cc(C2=NN(Cc3ccc(NC(=O)C(F)(F)C(F)(F)F)cc3)C(=O)SC2)ccc1OC
InChIInChI=1S/C22H20F5N3O4S/c1-3-34-18-10-14(6-9-17(18)33-2)16-12-35-20(32)30(29-16)11-13-4-7-15(8-5-13)28-19(31)21(23,24)22(25,26)27/h4-10H,3,11-12H2,1-2H3,(H,28,31)
InChIKeyUVIPZOKOESJUPT-UHFFFAOYSA-N
MW517.48 g/mol
LogP5.30
Rot. Bonds8

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

N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide (PubChem CID 19358089) has the molecular formula C22H20F5N3O4S and a molecular weight of 517.48 g/mol. Its IUPAC name is N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide.

Molecular Properties

Compound NameN-[4-[[5-(3-ethoxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide
PubChem CID19358089
Molecular FormulaC22H20F5N3O4S
Molecular Weight517.48 g/mol
Exact Mass517.11
IUPAC NameN-[4-[[5-(3-ethoxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide
SMILESCCOc1cc(C2=NN(Cc3ccc(NC(=O)C(F)(F)C(F)(F)F)cc3)C(=O)SC2)ccc1OC
InChIInChI=1S/C22H20F5N3O4S/c1-3-34-18-10-14(6-9-17(18)33-2)16-12-35-20(32)30(29-16)11-13-4-7-15(8-5-13)28-19(31)21(23,24)22(25,26)27/h4-10H,3,11-12H2,1-2H3,(H,28,31)
InChIKeyUVIPZOKOESJUPT-UHFFFAOYSA-N
XLogP5.30
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.48
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(Diethylamino)propyl (3-{[5-(3,4-Dimethoxyphenyl)-2-Oxo-2h-1,3,4-Thiadiazin-3(6h)-Yl]methyl}phenyl)carbamate
CID 45258276
2-({2-[2-(3,4-dimethoxybenzylidene)hydrazino]-2-oxoethyl}thio)-N-phenylacetamide
CID 5344803
N-(2,4-difluorophenyl)-2-[3-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 9684123
N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide
CID 132512026
N-(3,4-difluorophenyl)-4-(3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1(6H)-yl)butanamide
CID 16885369
4-(3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1(6H)-yl)-N-(3-fluoro-4-methylphenyl)butanamide
CID 16885424
N-(2,5-difluorophenyl)-4-(3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1(6H)-yl)butanamide
CID 16885471
1-[4-[2-Acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 71451432
1-[4-[2-Acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71451433
4-(3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1(6H)-yl)-N-(4-ethylphenyl)butanamide
CID 16885410
4-(3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1(6H)-yl)-N-(2-(methylthio)phenyl)butanamide
CID 16885467
N-(2,4-difluorophenyl)-2-[3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 4833028

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide?
The IUPAC name of N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide (CID 19358089) is N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide.
What is the SMILES notation for N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide?
The canonical SMILES for N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide is CCOc1cc(C2=NN(Cc3ccc(NC(=O)C(F)(F)C(F)(F)F)cc3)C(=O)SC2)ccc1OC.
What is the InChIKey of N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide?
The InChIKey is UVIPZOKOESJUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N3O4S/c1-3-34-18-10-14(6-9-17(18)33-2)16-12-35-20(32)30(29-16)11-13-4-7-15(8-5-13)28-19(31)21(23,24)22(25,26)27/h4-10H,3,11-12H2,1-2H3,(H,28,31).
What are the key properties of N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide?
N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide has a molecular weight of 517.48 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide is sourced from PubChem (CID 19358089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).