tert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate

C14H23F2N3O2S — CID 104953981

IUPACtert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCCc1ncc(CNCC(F)(F)CNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H23F2N3O2S/c1-5-11-18-7-10(22-11)6-17-8-14(15,16)9-19-12(20)21-13(2,3)4/h7,17H,5-6,8-9H2,1-4H3,(H,19,20)
InChIKeyUXAMPNJEYCXPAA-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.96
Rot. Bonds7

About tert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 104953981) has the molecular formula C14H23F2N3O2S and a molecular weight of 335.42 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID104953981
Molecular FormulaC14H23F2N3O2S
Molecular Weight335.42 g/mol
Exact Mass335.15
IUPAC Nametert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCCc1ncc(CNCC(F)(F)CNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H23F2N3O2S/c1-5-11-18-7-10(22-11)6-17-8-14(15,16)9-19-12(20)21-13(2,3)4/h7,17H,5-6,8-9H2,1-4H3,(H,19,20)
InChIKeyUXAMPNJEYCXPAA-UHFFFAOYSA-N
XLogP2.96
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate (CID 104953981) is tert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate is CCc1ncc(CNCC(F)(F)CNC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is UXAMPNJEYCXPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N3O2S/c1-5-11-18-7-10(22-11)6-17-8-14(15,16)9-19-12(20)21-13(2,3)4/h7,17H,5-6,8-9H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 335.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 104953981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).