tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-4-yl)ethylamino]propyl]carbamate

C13H21F2N3O2S — CID 104955549

IUPACtert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-4-yl)ethylamino]propyl]carbamate
SMILESCC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1cscn1
InChIInChI=1S/C13H21F2N3O2S/c1-9(10-5-21-8-18-10)16-6-13(14,15)7-17-11(19)20-12(2,3)4/h5,8-9,16H,6-7H2,1-4H3,(H,17,19)
InChIKeyURXUYDYUAXWDSD-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.95
Rot. Bonds6

About tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-4-yl)ethylamino]propyl]carbamate

tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-4-yl)ethylamino]propyl]carbamate (PubChem CID 104955549) 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-4-yl)ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-4-yl)ethylamino]propyl]carbamate
PubChem CID104955549
Molecular FormulaC13H21F2N3O2S
Molecular Weight321.39 g/mol
Exact Mass321.13
IUPAC Nametert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-4-yl)ethylamino]propyl]carbamate
SMILESCC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1cscn1
InChIInChI=1S/C13H21F2N3O2S/c1-9(10-5-21-8-18-10)16-6-13(14,15)7-17-11(19)20-12(2,3)4/h5,8-9,16H,6-7H2,1-4H3,(H,17,19)
InChIKeyURXUYDYUAXWDSD-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

tert-butyl N-{[2-(aminomethyl)-1,3-thiazol-4-yl]methyl}carbamate
CID 83671482
tert-butyl N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 103653466
tert-butyl N-[4-[methyl(1,3-thiazol-4-ylmethyl)amino]cyclohexyl]carbamate
CID 75408340
tert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate
CID 97184352
tert-butyl N-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 130441254
tert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate
CID 134967635
2,2,2-trifluoroethyl N-[2-(1,3-thiazol-4-yl)ethyl]carbamate
CID 65174001
[2-(4-Trifluoromethyl-thiazol-2-yl)-ethyl]-carbamic acid tert-butyl ester
CID 99817496
tert-butyl N-[2,2-difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]carbamate
CID 104953997
tert-butyl N-[2,2-difluoro-3-(1,3-thiazol-4-ylmethylamino)propyl]carbamate
CID 104954017
tert-butyl N-[2,2-difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]propyl]carbamate
CID 104954031
tert-butyl N-[2,2-difluoro-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]propyl]carbamate
CID 104955587

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-4-yl)ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-4-yl)ethylamino]propyl]carbamate (CID 104955549) is tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-4-yl)ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-4-yl)ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-4-yl)ethylamino]propyl]carbamate is CC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1cscn1.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-4-yl)ethylamino]propyl]carbamate?
The InChIKey is URXUYDYUAXWDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O2S/c1-9(10-5-21-8-18-10)16-6-13(14,15)7-17-11(19)20-12(2,3)4/h5,8-9,16H,6-7H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-4-yl)ethylamino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[1-(1,3-thiazol-4-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-4-yl)ethylamino]propyl]carbamate is sourced from PubChem (CID 104955549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).