tert-butyl N-[6-(5-amino-2-fluorophenyl)-3-methyl-2,2-dioxo-2λ6-thia-3,5-diazabicyclo[4.1.0]hept-4-en-4-yl]carbamate

C16H21FN4O4S — CID 129202081

IUPACtert-butyl N-[6-(5-amino-2-fluorophenyl)-3-methyl-2,2-dioxo-2λ6-thia-3,5-diazabicyclo[4.1.0]hept-4-en-4-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=NC2(c3cc(N)ccc3F)CC2S1(=O)=O
InChIInChI=1S/C16H21FN4O4S/c1-15(2,3)25-14(22)19-13-20-16(8-12(16)26(23,24)21(13)4)10-7-9(18)5-6-11(10)17/h5-7,12H,8,18H2,1-4H3,(H,19,20,22)
InChIKeyILOWNQHGIHPWPL-UHFFFAOYSA-N
MW384.43 g/mol
LogP1.53
Rot. Bonds1

About tert-butyl N-[6-(5-amino-2-fluorophenyl)-3-methyl-2,2-dioxo-2λ6-thia-3,5-diazabicyclo[4.1.0]hept-4-en-4-yl]carbamate

tert-butyl N-[6-(5-amino-2-fluorophenyl)-3-methyl-2,2-dioxo-2λ6-thia-3,5-diazabicyclo[4.1.0]hept-4-en-4-yl]carbamate (PubChem CID 129202081) has the molecular formula C16H21FN4O4S and a molecular weight of 384.43 g/mol. Its IUPAC name is tert-butyl N-[6-(5-amino-2-fluorophenyl)-3-methyl-2,2-dioxo-2λ6-thia-3,5-diazabicyclo[4.1.0]hept-4-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(5-amino-2-fluorophenyl)-3-methyl-2,2-dioxo-2λ6-thia-3,5-diazabicyclo[4.1.0]hept-4-en-4-yl]carbamate
PubChem CID129202081
Molecular FormulaC16H21FN4O4S
Molecular Weight384.43 g/mol
Exact Mass384.13
IUPAC Nametert-butyl N-[6-(5-amino-2-fluorophenyl)-3-methyl-2,2-dioxo-2λ6-thia-3,5-diazabicyclo[4.1.0]hept-4-en-4-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=NC2(c3cc(N)ccc3F)CC2S1(=O)=O
InChIInChI=1S/C16H21FN4O4S/c1-15(2,3)25-14(22)19-13-20-16(8-12(16)26(23,24)21(13)4)10-7-9(18)5-6-11(10)17/h5-7,12H,8,18H2,1-4H3,(H,19,20,22)
InChIKeyILOWNQHGIHPWPL-UHFFFAOYSA-N
XLogP1.53
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide
CID 51351979
tert-butyl N-[(5R)-5-(5-amino-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68108532
tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111265
tert-butyl N-[(5R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111266
tert-butyl N-[(5R)-5-(2,6-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111277
tert-Butyl (R)-(5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-3-yl)carbamate
CID 68111279
tert-butyl N-[(5R)-2-(cyclopropylmethyl)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111281
tert-butyl N-[(5R)-2-ethyl-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111282
tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111284
tert-butyl N-[(5R)-5-(2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111286
tert-butyl N-[(5R)-5-(2,6-difluoro-3-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111295
tert-butyl N-[(5R)-5-(2,3-difluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(5-amino-2-fluorophenyl)-3-methyl-2,2-dioxo-2λ6-thia-3,5-diazabicyclo[4.1.0]hept-4-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(5-amino-2-fluorophenyl)-3-methyl-2,2-dioxo-2λ6-thia-3,5-diazabicyclo[4.1.0]hept-4-en-4-yl]carbamate (CID 129202081) is tert-butyl N-[6-(5-amino-2-fluorophenyl)-3-methyl-2,2-dioxo-2λ6-thia-3,5-diazabicyclo[4.1.0]hept-4-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(5-amino-2-fluorophenyl)-3-methyl-2,2-dioxo-2λ6-thia-3,5-diazabicyclo[4.1.0]hept-4-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(5-amino-2-fluorophenyl)-3-methyl-2,2-dioxo-2λ6-thia-3,5-diazabicyclo[4.1.0]hept-4-en-4-yl]carbamate is CN1C(NC(=O)OC(C)(C)C)=NC2(c3cc(N)ccc3F)CC2S1(=O)=O.
What is the InChIKey of tert-butyl N-[6-(5-amino-2-fluorophenyl)-3-methyl-2,2-dioxo-2λ6-thia-3,5-diazabicyclo[4.1.0]hept-4-en-4-yl]carbamate?
The InChIKey is ILOWNQHGIHPWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O4S/c1-15(2,3)25-14(22)19-13-20-16(8-12(16)26(23,24)21(13)4)10-7-9(18)5-6-11(10)17/h5-7,12H,8,18H2,1-4H3,(H,19,20,22).
What are the key properties of tert-butyl N-[6-(5-amino-2-fluorophenyl)-3-methyl-2,2-dioxo-2λ6-thia-3,5-diazabicyclo[4.1.0]hept-4-en-4-yl]carbamate?
tert-butyl N-[6-(5-amino-2-fluorophenyl)-3-methyl-2,2-dioxo-2λ6-thia-3,5-diazabicyclo[4.1.0]hept-4-en-4-yl]carbamate has a molecular weight of 384.43 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(5-amino-2-fluorophenyl)-3-methyl-2,2-dioxo-2λ6-thia-3,5-diazabicyclo[4.1.0]hept-4-en-4-yl]carbamate is sourced from PubChem (CID 129202081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).