tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate

C19H25FN4O5S — CID 129202341

IUPACtert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=NC2(c3cc(N)ccc3F)CCC(=O)CC2S1(=O)=O
InChIInChI=1S/C19H25FN4O5S/c1-18(2,3)29-17(26)22-16-23-19(13-9-11(21)5-6-14(13)20)8-7-12(25)10-15(19)30(27,28)24(16)4/h5-6,9,15H,7-8,10,21H2,1-4H3,(H,22,23,26)
InChIKeyWHYGVKUUJYYTPJ-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.88
Rot. Bonds1

About tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate

tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate (PubChem CID 129202341) has the molecular formula C19H25FN4O5S and a molecular weight of 440.50 g/mol. Its IUPAC name is tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
PubChem CID129202341
Molecular FormulaC19H25FN4O5S
Molecular Weight440.50 g/mol
Exact Mass440.15
IUPAC Nametert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=NC2(c3cc(N)ccc3F)CCC(=O)CC2S1(=O)=O
InChIInChI=1S/C19H25FN4O5S/c1-18(2,3)29-17(26)22-16-23-19(13-9-11(21)5-6-14(13)20)8-7-12(25)10-15(19)30(27,28)24(16)4/h5-6,9,15H,7-8,10,21H2,1-4H3,(H,22,23,26)
InChIKeyWHYGVKUUJYYTPJ-UHFFFAOYSA-N
XLogP1.88
TPSA131.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4aR,7aR)-4a-(5-amino-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
CID 129201651
tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
CID 129202343
tert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
CID 129201659
tert-butyl N-[(4aS,7S)-4a-(5-amino-2-fluorophenyl)-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-yl]carbamate
CID 89036683
tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
CID 145323244
N-[3-(3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-2-methoxyacetamide;tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate;tert-butyl N-[4a-[2-fluoro-5-[(2-methoxyacetyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate;tert-butyl N-[4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate;methane;uranium
CID 159008079
tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 86715817
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol
CID 161314014
tert-butyl N-[(4aR)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70260502
tert-butyl N-[7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 76576687
tert-butyl N-[2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 77411659
tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 67476465

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate (CID 129202341) is tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate is CN1C(NC(=O)OC(C)(C)C)=NC2(c3cc(N)ccc3F)CCC(=O)CC2S1(=O)=O.
What is the InChIKey of tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate?
The InChIKey is WHYGVKUUJYYTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O5S/c1-18(2,3)29-17(26)22-16-23-19(13-9-11(21)5-6-14(13)20)8-7-12(25)10-15(19)30(27,28)24(16)4/h5-6,9,15H,7-8,10,21H2,1-4H3,(H,22,23,26).
What are the key properties of tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate?
tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate has a molecular weight of 440.50 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate is sourced from PubChem (CID 129202341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).