azanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate

C17H25FN4O6S — CID 169324281

IUPACazanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate
SMILESCC(C)(C)N(CC1Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1)C(=O)[O-].[NH4+]
InChIInChI=1S/C17H22FN3O6S.H3N/c1-17(2,3)20(16(24)25)7-9-4-10-6-12(22)15(14(18)11(10)5-9)21-8-13(23)19-28(21,26)27;/h6,9,22H,4-5,7-8H2,1-3H3,(H,19,23)(H,24,25);1H3
InChIKeyBDRNGLVTUZOFAN-UHFFFAOYSA-N
MW432.47 g/mol
LogP0.25
Rot. Bonds3

About azanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate

azanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate (PubChem CID 169324281) has the molecular formula C17H25FN4O6S and a molecular weight of 432.47 g/mol. Its IUPAC name is azanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate.

Molecular Properties

Compound Nameazanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate
PubChem CID169324281
Molecular FormulaC17H25FN4O6S
Molecular Weight432.47 g/mol
Exact Mass432.15
IUPAC Nameazanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate
SMILESCC(C)(C)N(CC1Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1)C(=O)[O-].[NH4+]
InChIInChI=1S/C17H22FN3O6S.H3N/c1-17(2,3)20(16(24)25)7-9-4-10-6-12(22)15(14(18)11(10)5-9)21-8-13(23)19-28(21,26)27;/h6,9,22H,4-5,7-8H2,1-3H3,(H,19,23)(H,24,25);1H3
InChIKeyBDRNGLVTUZOFAN-UHFFFAOYSA-N
XLogP0.25
TPSA166.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze azanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

5-[2-[(2-cyclobutylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-inden-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103719
5-[(7R)-7-(aminomethyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 162756719
5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103155
5-[(7R)-7-amino-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103468
5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169128171
5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 158021318
5-[(7S)-7-amino-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509508
5-[(7R)-7-amino-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509509
5-[(7R)-7-(dimethylamino)-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509519
5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155346481
tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate
CID 155103683
5-[(7S)-7-(ethylamino)-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509520

Frequently Asked Questions

What is the IUPAC name of azanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate?
The IUPAC name of azanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate (CID 169324281) is azanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate.
What is the SMILES notation for azanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate?
The canonical SMILES for azanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate is CC(C)(C)N(CC1Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1)C(=O)[O-].[NH4+].
What is the InChIKey of azanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate?
The InChIKey is BDRNGLVTUZOFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O6S.H3N/c1-17(2,3)20(16(24)25)7-9-4-10-6-12(22)15(14(18)11(10)5-9)21-8-13(23)19-28(21,26)27;/h6,9,22H,4-5,7-8H2,1-3H3,(H,19,23)(H,24,25);1H3.
What are the key properties of azanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate?
azanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate has a molecular weight of 432.47 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate is sourced from PubChem (CID 169324281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).