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

C19H28FN3O2S — CID 172563140

IUPACtert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate
SMILESC=CCC(c1scc(C#N)c1F)N(CCC)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H28FN3O2S/c1-6-8-15(17-16(20)14(12-21)13-26-17)23(10-7-2)11-9-22-18(24)25-19(3,4)5/h6,13,15H,1,7-11H2,2-5H3,(H,22,24)
InChIKeyJXEVRVXWHPVBEJ-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.61
Rot. Bonds9

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

tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate (PubChem CID 172563140) has the molecular formula C19H28FN3O2S and a molecular weight of 381.52 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate
PubChem CID172563140
Molecular FormulaC19H28FN3O2S
Molecular Weight381.52 g/mol
Exact Mass381.19
IUPAC Nametert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate
SMILESC=CCC(c1scc(C#N)c1F)N(CCC)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H28FN3O2S/c1-6-8-15(17-16(20)14(12-21)13-26-17)23(10-7-2)11-9-22-18(24)25-19(3,4)5/h6,13,15H,1,7-11H2,2-5H3,(H,22,24)
InChIKeyJXEVRVXWHPVBEJ-UHFFFAOYSA-N
XLogP4.61
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-cyano-5-fluoro-2-thienyl)methyl]carbamate
CID 163226061
5-[1-[2-Aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile
CID 169245504
tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate
CID 169245578
tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate
CID 172563109
tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate
CID 172563119
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)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate
CID 172563143
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
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate
CID 134954384
tert-butyl N-[1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate
CID 154715091
tert-butyl N-[3-[(4-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 104954028

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate (CID 172563140) is tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate is C=CCC(c1scc(C#N)c1F)N(CCC)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate?
The InChIKey is JXEVRVXWHPVBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2S/c1-6-8-15(17-16(20)14(12-21)13-26-17)23(10-7-2)11-9-22-18(24)25-19(3,4)5/h6,13,15H,1,7-11H2,2-5H3,(H,22,24).
What are the key properties of tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate?
tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate has a molecular weight of 381.52 g/mol, XLogP of 4.61, 9 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)but-3-enyl-propylamino]ethyl]carbamate is sourced from PubChem (CID 172563140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).