N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide

C21H22FN5O5S3 — CID 53390300

IUPACN-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide
SMILESCN1C(=O)N=C2SC=C(CC(=O)Nc3nc(-c4ccc(OCC(C)(C)C)c(F)c4)cs3)N2S1(=O)=O
InChIInChI=1S/C21H22FN5O5S3/c1-21(2,3)11-32-16-6-5-12(7-14(16)22)15-10-33-18(23-15)24-17(28)8-13-9-34-20-25-19(29)26(4)35(30,31)27(13)20/h5-7,9-10H,8,11H2,1-4H3,(H,23,24,28)
InChIKeyBCZPECURUVXUPD-UHFFFAOYSA-N
MW539.64 g/mol
LogP4.26
Rot. Bonds6

About N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide

N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide (PubChem CID 53390300) has the molecular formula C21H22FN5O5S3 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide.

Molecular Properties

Compound NameN-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide
PubChem CID53390300
Molecular FormulaC21H22FN5O5S3
Molecular Weight539.64 g/mol
Exact Mass539.08
IUPAC NameN-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide
SMILESCN1C(=O)N=C2SC=C(CC(=O)Nc3nc(-c4ccc(OCC(C)(C)C)c(F)c4)cs3)N2S1(=O)=O
InChIInChI=1S/C21H22FN5O5S3/c1-21(2,3)11-32-16-6-5-12(7-14(16)22)15-10-33-18(23-15)24-17(28)8-13-9-34-20-25-19(29)26(4)35(30,31)27(13)20/h5-7,9-10H,8,11H2,1-4H3,(H,23,24,28)
InChIKeyBCZPECURUVXUPD-UHFFFAOYSA-N
XLogP4.26
TPSA121.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide with MolForge

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Related Compounds

2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-ethoxy-3-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 90181119
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 46668396
N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
CID 46918233
N-[4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
CID 46917604
2-(4-chlorophenoxy)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 54858677
N-[4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide
CID 53390570
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2109084
2-(6-bromo-1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 53391331
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-naphthalen-2-yloxyacetamide
CID 7583100
3-(2,5-dimethoxyphenyl)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 55550029
2-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 55382357
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 54858715

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide?
The IUPAC name of N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide (CID 53390300) is N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide.
What is the SMILES notation for N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide?
The canonical SMILES for N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide is CN1C(=O)N=C2SC=C(CC(=O)Nc3nc(-c4ccc(OCC(C)(C)C)c(F)c4)cs3)N2S1(=O)=O.
What is the InChIKey of N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide?
The InChIKey is BCZPECURUVXUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O5S3/c1-21(2,3)11-32-16-6-5-12(7-14(16)22)15-10-33-18(23-15)24-17(28)8-13-9-34-20-25-19(29)26(4)35(30,31)27(13)20/h5-7,9-10H,8,11H2,1-4H3,(H,23,24,28).
What are the key properties of N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide?
N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide has a molecular weight of 539.64 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetamide is sourced from PubChem (CID 53390300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).