tert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate

C21H31F3N2O3S2 — CID 143375672

IUPACtert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate
SMILESCCCc1ccc(SCCN(C(=O)OC(C)(C)C)C2CCN(C(=O)C(F)(F)F)CC2)s1
InChIInChI=1S/C21H31F3N2O3S2/c1-5-6-16-7-8-17(31-16)30-14-13-26(19(28)29-20(2,3)4)15-9-11-25(12-10-15)18(27)21(22,23)24/h7-8,15H,5-6,9-14H2,1-4H3
InChIKeyPBXXIWCTTSHREF-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.58
Rot. Bonds7

About tert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate

tert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate (PubChem CID 143375672) has the molecular formula C21H31F3N2O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is tert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate
PubChem CID143375672
Molecular FormulaC21H31F3N2O3S2
Molecular Weight480.62 g/mol
Exact Mass480.17
IUPAC Nametert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate
SMILESCCCc1ccc(SCCN(C(=O)OC(C)(C)C)C2CCN(C(=O)C(F)(F)F)CC2)s1
InChIInChI=1S/C21H31F3N2O3S2/c1-5-6-16-7-8-17(31-16)30-14-13-26(19(28)29-20(2,3)4)15-9-11-25(12-10-15)18(27)21(22,23)24/h7-8,15H,5-6,9-14H2,1-4H3
InChIKeyPBXXIWCTTSHREF-UHFFFAOYSA-N
XLogP5.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.58
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-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate (CID 143375672) is tert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate is CCCc1ccc(SCCN(C(=O)OC(C)(C)C)C2CCN(C(=O)C(F)(F)F)CC2)s1.
What is the InChIKey of tert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate?
The InChIKey is PBXXIWCTTSHREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O3S2/c1-5-6-16-7-8-17(31-16)30-14-13-26(19(28)29-20(2,3)4)15-9-11-25(12-10-15)18(27)21(22,23)24/h7-8,15H,5-6,9-14H2,1-4H3.
What are the key properties of tert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate?
tert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate has a molecular weight of 480.62 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 143375672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).