tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate

C13H21F2N3O2S — CID 104955572

IUPACtert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate
SMILESCC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1nccs1
InChIInChI=1S/C13H21F2N3O2S/c1-9(10-16-5-6-21-10)17-7-13(14,15)8-18-11(19)20-12(2,3)4/h5-6,9,17H,7-8H2,1-4H3,(H,18,19)
InChIKeyOMDOCAAXBJUYJE-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.95
Rot. Bonds6

About tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate

tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate (PubChem CID 104955572) has the molecular formula C13H21F2N3O2S and a molecular weight of 321.39 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate
PubChem CID104955572
Molecular FormulaC13H21F2N3O2S
Molecular Weight321.39 g/mol
Exact Mass321.13
IUPAC Nametert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate
SMILESCC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1nccs1
InChIInChI=1S/C13H21F2N3O2S/c1-9(10-16-5-6-21-10)17-7-13(14,15)8-18-11(19)20-12(2,3)4/h5-6,9,17H,7-8H2,1-4H3,(H,18,19)
InChIKeyOMDOCAAXBJUYJE-UHFFFAOYSA-N
XLogP2.95
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(s)-(-)-N-(t-butoxycarbonyl)-1-(2-thiazolyl)-2-methylpropylamine
CID 10956191
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tert-butyl N-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]carbamate
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tert-Butyl (2-(trifluoromethyl)thiazol-5-yl)carbamate
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2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-yl)ethyl]carbamate
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2,2,2-trifluoroethyl N-[1-(1,3-thiazol-2-yl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate (CID 104955572) is tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate is CC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1nccs1.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate?
The InChIKey is OMDOCAAXBJUYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O2S/c1-9(10-16-5-6-21-10)17-7-13(14,15)8-18-11(19)20-12(2,3)4/h5-6,9,17H,7-8H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate has a molecular weight of 321.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate is sourced from PubChem (CID 104955572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).