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

C12H19F2N3O2S — CID 104954069

IUPACtert-butyl N-[2,2-difluoro-3-(1,3-thiazol-2-ylmethylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1nccs1
InChIInChI=1S/C12H19F2N3O2S/c1-11(2,3)19-10(18)17-8-12(13,14)7-15-6-9-16-4-5-20-9/h4-5,15H,6-8H2,1-3H3,(H,17,18)
InChIKeyWFQBRZQODWRWRU-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.39
Rot. Bonds6

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

tert-butyl N-[2,2-difluoro-3-(1,3-thiazol-2-ylmethylamino)propyl]carbamate (PubChem CID 104954069) has the molecular formula C12H19F2N3O2S and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-3-(1,3-thiazol-2-ylmethylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-(1,3-thiazol-2-ylmethylamino)propyl]carbamate
PubChem CID104954069
Molecular FormulaC12H19F2N3O2S
Molecular Weight307.37 g/mol
Exact Mass307.12
IUPAC Nametert-butyl N-[2,2-difluoro-3-(1,3-thiazol-2-ylmethylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1nccs1
InChIInChI=1S/C12H19F2N3O2S/c1-11(2,3)19-10(18)17-8-12(13,14)7-15-6-9-16-4-5-20-9/h4-5,15H,6-8H2,1-3H3,(H,17,18)
InChIKeyWFQBRZQODWRWRU-UHFFFAOYSA-N
XLogP2.39
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.39
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
tert-butyl N-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]carbamate
CID 155822810
tert-butyl N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]carbamate
CID 91301086
tert-Butyl (2-(trifluoromethyl)thiazol-5-yl)carbamate
CID 92045600
tert-butyl N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate
CID 118297268
N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,3-thiazole-2-carboxamide
CID 141743797
N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,3-thiazole-2-carboxamide
CID 141743800
N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 141743807
tert-butyl N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 178936672
2,2,2-trifluoroethyl N-(1,3-thiazol-2-ylmethyl)carbamate
CID 61066991
2,2,2-trifluoroethyl N-[2-(1,3-thiazol-2-yl)ethyl]carbamate
CID 62198446
2,2,2-trifluoroethyl N-[1-(1,3-thiazol-2-yl)ethyl]carbamate
CID 63597934

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-(1,3-thiazol-2-ylmethylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-(1,3-thiazol-2-ylmethylamino)propyl]carbamate (CID 104954069) is tert-butyl N-[2,2-difluoro-3-(1,3-thiazol-2-ylmethylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-(1,3-thiazol-2-ylmethylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-(1,3-thiazol-2-ylmethylamino)propyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNCc1nccs1.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-(1,3-thiazol-2-ylmethylamino)propyl]carbamate?
The InChIKey is WFQBRZQODWRWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O2S/c1-11(2,3)19-10(18)17-8-12(13,14)7-15-6-9-16-4-5-20-9/h4-5,15H,6-8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[2,2-difluoro-3-(1,3-thiazol-2-ylmethylamino)propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-(1,3-thiazol-2-ylmethylamino)propyl]carbamate has a molecular weight of 307.37 g/mol, XLogP of 2.39, 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-(1,3-thiazol-2-ylmethylamino)propyl]carbamate is sourced from PubChem (CID 104954069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).