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

C13H21F2N3O2S — CID 104953997

IUPACtert-butyl N-[2,2-difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]carbamate
SMILESCc1csc(CNCC(F)(F)CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H21F2N3O2S/c1-9-6-21-10(18-9)5-16-7-13(14,15)8-17-11(19)20-12(2,3)4/h6,16H,5,7-8H2,1-4H3,(H,17,19)
InChIKeyMMRQNVAEKJMOJI-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.70
Rot. Bonds6

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

tert-butyl N-[2,2-difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]carbamate (PubChem CID 104953997) 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-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]carbamate
PubChem CID104953997
Molecular FormulaC13H21F2N3O2S
Molecular Weight321.39 g/mol
Exact Mass321.13
IUPAC Nametert-butyl N-[2,2-difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]carbamate
SMILESCc1csc(CNCC(F)(F)CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H21F2N3O2S/c1-9-6-21-10(18-9)5-16-7-13(14,15)8-17-11(19)20-12(2,3)4/h6,16H,5,7-8H2,1-4H3,(H,17,19)
InChIKeyMMRQNVAEKJMOJI-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]carbamate (CID 104953997) is tert-butyl N-[2,2-difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]carbamate is Cc1csc(CNCC(F)(F)CNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]carbamate?
The InChIKey is MMRQNVAEKJMOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O2S/c1-9-6-21-10(18-9)5-16-7-13(14,15)8-17-11(19)20-12(2,3)4/h6,16H,5,7-8H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[2,2-difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]carbamate has a molecular weight of 321.39 g/mol, XLogP of 2.70, 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-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 104953997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).