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

C14H21F2N3O2S — CID 174276402

IUPACtert-butyl N-[[2-[(3,3-difluorocyclobutyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(NCC2CC(F)(F)C2)s1
InChIInChI=1S/C14H21F2N3O2S/c1-13(2,3)21-12(20)19-8-10-7-18-11(22-10)17-6-9-4-14(15,16)5-9/h7,9H,4-6,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZOYYXQNDBATSST-UHFFFAOYSA-N
MW333.40 g/mol
LogP3.62
Rot. Bonds5

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

tert-butyl N-[[2-[(3,3-difluorocyclobutyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate (PubChem CID 174276402) has the molecular formula C14H21F2N3O2S and a molecular weight of 333.40 g/mol. Its IUPAC name is tert-butyl N-[[2-[(3,3-difluorocyclobutyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(3,3-difluorocyclobutyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate
PubChem CID174276402
Molecular FormulaC14H21F2N3O2S
Molecular Weight333.40 g/mol
Exact Mass333.13
IUPAC Nametert-butyl N-[[2-[(3,3-difluorocyclobutyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(NCC2CC(F)(F)C2)s1
InChIInChI=1S/C14H21F2N3O2S/c1-13(2,3)21-12(20)19-8-10-7-18-11(22-10)17-6-9-4-14(15,16)5-9/h7,9H,4-6,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZOYYXQNDBATSST-UHFFFAOYSA-N
XLogP3.62
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.62
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-[(3,3-difluorocyclobutyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[(3,3-difluorocyclobutyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate (CID 174276402) is tert-butyl N-[[2-[(3,3-difluorocyclobutyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[(3,3-difluorocyclobutyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[(3,3-difluorocyclobutyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cnc(NCC2CC(F)(F)C2)s1.
What is the InChIKey of tert-butyl N-[[2-[(3,3-difluorocyclobutyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate?
The InChIKey is ZOYYXQNDBATSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O2S/c1-13(2,3)21-12(20)19-8-10-7-18-11(22-10)17-6-9-4-14(15,16)5-9/h7,9H,4-6,8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of tert-butyl N-[[2-[(3,3-difluorocyclobutyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate?
tert-butyl N-[[2-[(3,3-difluorocyclobutyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate has a molecular weight of 333.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(3,3-difluorocyclobutyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 174276402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).