[1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium

C20H29FN7O4S+ — CID 143096440

IUPAC[1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium
SMILESCOC(=S)[NH2+]Cc1cn(-c2ccc(NCCNC(=O)CNC(=O)OC(C)(C)C)c(F)c2)nn1
InChIInChI=1S/C20H28FN7O4S/c1-20(2,3)32-18(30)24-11-17(29)23-8-7-22-16-6-5-14(9-15(16)21)28-12-13(26-27-28)10-25-19(33)31-4/h5-6,9,12,22H,7-8,10-11H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)/p+1
InChIKeySMGBFBZNOQCYFD-UHFFFAOYSA-O
MW482.56 g/mol
LogP0.45
Rot. Bonds9

About [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium

[1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium (PubChem CID 143096440) has the molecular formula C20H29FN7O4S+ and a molecular weight of 482.56 g/mol. Its IUPAC name is [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium.

Molecular Properties

Compound Name[1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium
PubChem CID143096440
Molecular FormulaC20H29FN7O4S+
Molecular Weight482.56 g/mol
Exact Mass482.20
IUPAC Name[1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium
SMILESCOC(=S)[NH2+]Cc1cn(-c2ccc(NCCNC(=O)CNC(=O)OC(C)(C)C)c(F)c2)nn1
InChIInChI=1S/C20H28FN7O4S/c1-20(2,3)32-18(30)24-11-17(29)23-8-7-22-16-6-5-14(9-15(16)21)28-12-13(26-27-28)10-25-19(33)31-4/h5-6,9,12,22H,7-8,10-11H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)/p+1
InChIKeySMGBFBZNOQCYFD-UHFFFAOYSA-O
XLogP0.45
TPSA136.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate
CID 178054648
methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
CID 178054633
O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 143096377
tert-butyl N-[2-(2-fluoro-4-hydroxyanilino)-2-oxoethyl]carbamate
CID 165341337
N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide
CID 20810185
[3-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]phenyl]-5-oxoimidazolidin-1-yl]methyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 11443342
O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
CID 11279926
tert-butyl N-[2-[4-(tetrazol-1-yl)anilino]ethyl]carbamate
CID 103818149
tert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate
CID 129168201
O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 11360524
tert-butyl N-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]carbamate
CID 134417923
tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 142898133

Frequently Asked Questions

What is the IUPAC name of [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium?
The IUPAC name of [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium (CID 143096440) is [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium.
What is the SMILES notation for [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium?
The canonical SMILES for [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium is COC(=S)[NH2+]Cc1cn(-c2ccc(NCCNC(=O)CNC(=O)OC(C)(C)C)c(F)c2)nn1.
What is the InChIKey of [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium?
The InChIKey is SMGBFBZNOQCYFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28FN7O4S/c1-20(2,3)32-18(30)24-11-17(29)23-8-7-22-16-6-5-14(9-15(16)21)28-12-13(26-27-28)10-25-19(33)31-4/h5-6,9,12,22H,7-8,10-11H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)/p+1.
What are the key properties of [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium?
[1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium has a molecular weight of 482.56 g/mol, XLogP of 0.45, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium is sourced from PubChem (CID 143096440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).