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

C18H25FN4O3S — CID 145323244

IUPACtert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=NC2(c3cc(N)ccc3F)CCCC2S1=O
InChIInChI=1S/C18H25FN4O3S/c1-17(2,3)26-16(24)21-15-22-18(12-10-11(20)7-8-13(12)19)9-5-6-14(18)27(25)23(15)4/h7-8,10,14H,5-6,9,20H2,1-4H3,(H,21,22,24)
InChIKeyQPKINGVYNVXMLK-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.65
Rot. Bonds1

About 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

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 (PubChem CID 145323244) has the molecular formula C18H25FN4O3S and a molecular weight of 396.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
PubChem CID145323244
Molecular FormulaC18H25FN4O3S
Molecular Weight396.49 g/mol
Exact Mass396.16
IUPAC Nametert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=NC2(c3cc(N)ccc3F)CCCC2S1=O
InChIInChI=1S/C18H25FN4O3S/c1-17(2,3)26-16(24)21-15-22-18(12-10-11(20)7-8-13(12)19)9-5-6-14(18)27(25)23(15)4/h7-8,10,14H,5-6,9,20H2,1-4H3,(H,21,22,24)
InChIKeyQPKINGVYNVXMLK-UHFFFAOYSA-N
XLogP2.65
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 76576687
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-[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
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)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
CID 129201659
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-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 59281168
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
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388884
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
CID 125499635
tert-butyl N-[(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388885

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(NC(=O)OC(C)(C)C)=NC2(c3cc(N)ccc3F)CCCC2S1=O.
What is the InChIKey of 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?
The InChIKey is QPKINGVYNVXMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O3S/c1-17(2,3)26-16(24)21-15-22-18(12-10-11(20)7-8-13(12)19)9-5-6-14(18)27(25)23(15)4/h7-8,10,14H,5-6,9,20H2,1-4H3,(H,21,22,24).
What are the key properties of 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?
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 has a molecular weight of 396.49 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145323244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).