tert-butyl N-(2-thiophen-2-ylsulfanylethyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate

C18H25F3N2O3S2 — CID 59397998

IUPACtert-butyl N-(2-thiophen-2-ylsulfanylethyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CCSc1cccs1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H25F3N2O3S2/c1-17(2,3)26-16(25)23(10-12-28-14-5-4-11-27-14)13-6-8-22(9-7-13)15(24)18(19,20)21/h4-5,11,13H,6-10,12H2,1-3H3
InChIKeyBSKKXOXAIDYOAB-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl N-(2-thiophen-2-ylsulfanylethyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate

tert-butyl N-(2-thiophen-2-ylsulfanylethyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate (PubChem CID 59397998) has the molecular formula C18H25F3N2O3S2 and a molecular weight of 438.54 g/mol. Its IUPAC name is tert-butyl N-(2-thiophen-2-ylsulfanylethyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-thiophen-2-ylsulfanylethyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate
PubChem CID59397998
Molecular FormulaC18H25F3N2O3S2
Molecular Weight438.54 g/mol
Exact Mass438.13
IUPAC Nametert-butyl N-(2-thiophen-2-ylsulfanylethyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CCSc1cccs1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H25F3N2O3S2/c1-17(2,3)26-16(25)23(10-12-28-14-5-4-11-27-14)13-6-8-22(9-7-13)15(24)18(19,20)21/h4-5,11,13H,6-10,12H2,1-3H3
InChIKeyBSKKXOXAIDYOAB-UHFFFAOYSA-N
XLogP4.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-thiophen-2-ylsulfanylethyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-(2-thiophen-2-ylsulfanylethyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate (CID 59397998) is tert-butyl N-(2-thiophen-2-ylsulfanylethyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-(2-thiophen-2-ylsulfanylethyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-(2-thiophen-2-ylsulfanylethyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)N(CCSc1cccs1)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-(2-thiophen-2-ylsulfanylethyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate?
The InChIKey is BSKKXOXAIDYOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3S2/c1-17(2,3)26-16(25)23(10-12-28-14-5-4-11-27-14)13-6-8-22(9-7-13)15(24)18(19,20)21/h4-5,11,13H,6-10,12H2,1-3H3.
What are the key properties of tert-butyl N-(2-thiophen-2-ylsulfanylethyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate?
tert-butyl N-(2-thiophen-2-ylsulfanylethyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate has a molecular weight of 438.54 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-thiophen-2-ylsulfanylethyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 59397998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).