tert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C21H31F3N4O2S2 — CID 170584412

IUPACtert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCNSc1ccc(NCCCN2CC3CC2CN3C(=O)OC(C)(C)C)c(SC(F)(F)F)c1
InChIInChI=1S/C21H31F3N4O2S2/c1-20(2,3)30-19(29)28-13-14-10-15(28)12-27(14)9-5-8-26-17-7-6-16(32-25-4)11-18(17)31-21(22,23)24/h6-7,11,14-15,25-26H,5,8-10,12-13H2,1-4H3
InChIKeyHDGBEIBLYKJKIE-UHFFFAOYSA-N
MW492.63 g/mol
LogP5.02
Rot. Bonds8

About tert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 170584412) has the molecular formula C21H31F3N4O2S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is tert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID170584412
Molecular FormulaC21H31F3N4O2S2
Molecular Weight492.63 g/mol
Exact Mass492.18
IUPAC Nametert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCNSc1ccc(NCCCN2CC3CC2CN3C(=O)OC(C)(C)C)c(SC(F)(F)F)c1
InChIInChI=1S/C21H31F3N4O2S2/c1-20(2,3)30-19(29)28-13-14-10-15(28)12-27(14)9-5-8-26-17-7-6-16(32-25-4)11-18(17)31-21(22,23)24/h6-7,11,14-15,25-26H,5,8-10,12-13H2,1-4H3
InChIKeyHDGBEIBLYKJKIE-UHFFFAOYSA-N
XLogP5.02
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,4S)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177249789
tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59229809
tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164861803
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 71122751
tert-butyl 5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 73320620
tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906366
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66892831
tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11534704
tert-butyl 5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 84815562
tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 175984564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 170584412) is tert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CNSc1ccc(NCCCN2CC3CC2CN3C(=O)OC(C)(C)C)c(SC(F)(F)F)c1.
What is the InChIKey of tert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HDGBEIBLYKJKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O2S2/c1-20(2,3)30-19(29)28-13-14-10-15(28)12-27(14)9-5-8-26-17-7-6-16(32-25-4)11-18(17)31-21(22,23)24/h6-7,11,14-15,25-26H,5,8-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 492.63 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 170584412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).