tert-butyl N-[2,2-difluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate

C14H23F2N3O2S — CID 104955592

IUPACtert-butyl N-[2,2-difluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate
SMILESCc1ncsc1C(C)NCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H23F2N3O2S/c1-9(11-10(2)19-8-22-11)17-6-14(15,16)7-18-12(20)21-13(3,4)5/h8-9,17H,6-7H2,1-5H3,(H,18,20)
InChIKeyWZCDBHWBDVAVAL-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.26
Rot. Bonds6

About tert-butyl N-[2,2-difluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate

tert-butyl N-[2,2-difluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate (PubChem CID 104955592) has the molecular formula C14H23F2N3O2S and a molecular weight of 335.42 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate
PubChem CID104955592
Molecular FormulaC14H23F2N3O2S
Molecular Weight335.42 g/mol
Exact Mass335.15
IUPAC Nametert-butyl N-[2,2-difluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate
SMILESCc1ncsc1C(C)NCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H23F2N3O2S/c1-9(11-10(2)19-8-22-11)17-6-14(15,16)7-18-12(20)21-13(3,4)5/h8-9,17H,6-7H2,1-5H3,(H,18,20)
InChIKeyWZCDBHWBDVAVAL-UHFFFAOYSA-N
XLogP3.26
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.26
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-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate (CID 104955592) is tert-butyl N-[2,2-difluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate is Cc1ncsc1C(C)NCC(F)(F)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate?
The InChIKey is WZCDBHWBDVAVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N3O2S/c1-9(11-10(2)19-8-22-11)17-6-14(15,16)7-18-12(20)21-13(3,4)5/h8-9,17H,6-7H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[2,2-difluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate has a molecular weight of 335.42 g/mol, XLogP of 3.26, 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-(4-methyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate is sourced from PubChem (CID 104955592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).