tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate

C17H24FN3O2S — CID 169245578

IUPACtert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate
SMILESCC(c1scc(C#N)c1F)N(CCNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C17H24FN3O2S/c1-11(15-14(18)12(9-19)10-24-15)21(13-5-6-13)8-7-20-16(22)23-17(2,3)4/h10-11,13H,5-8H2,1-4H3,(H,20,22)
InChIKeyDTTVPEKWGOAEOG-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.81
Rot. Bonds6

About tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate

tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate (PubChem CID 169245578) has the molecular formula C17H24FN3O2S and a molecular weight of 353.46 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate
PubChem CID169245578
Molecular FormulaC17H24FN3O2S
Molecular Weight353.46 g/mol
Exact Mass353.16
IUPAC Nametert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate
SMILESCC(c1scc(C#N)c1F)N(CCNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C17H24FN3O2S/c1-11(15-14(18)12(9-19)10-24-15)21(13-5-6-13)8-7-20-16(22)23-17(2,3)4/h10-11,13H,5-8H2,1-4H3,(H,20,22)
InChIKeyDTTVPEKWGOAEOG-UHFFFAOYSA-N
XLogP3.81
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[2-Aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile
CID 169245496
tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate
CID 169245564
tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate
CID 172563102
tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate
CID 172563109
tert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate
CID 172563112
tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate
CID 172563122
tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate
CID 172563140
tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate
CID 172563143
5-[1-[2-Aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 175947938
2-[1-[2-Aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 176301554
tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)cyclobutyl]-cyclopropylamino]ethyl]carbamate
CID 179064363
tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)cyclobutyl]-propylamino]ethyl]carbamate
CID 179064491

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate (CID 169245578) is tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate is CC(c1scc(C#N)c1F)N(CCNC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate?
The InChIKey is DTTVPEKWGOAEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2S/c1-11(15-14(18)12(9-19)10-24-15)21(13-5-6-13)8-7-20-16(22)23-17(2,3)4/h10-11,13H,5-8H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate?
tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate has a molecular weight of 353.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate is sourced from PubChem (CID 169245578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).