tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate

C13H20BrN3O3S — CID 45117896

IUPACtert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ncc(Br)s1
InChIInChI=1S/C13H20BrN3O3S/c1-5-6-8(16-12(19)20-13(2,3)4)10(18)17-11-15-7-9(14)21-11/h7-8H,5-6H2,1-4H3,(H,16,19)(H,15,17,18)
InChIKeyFPBSDCQTCHTRDV-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.54
Rot. Bonds5

About tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate (PubChem CID 45117896) has the molecular formula C13H20BrN3O3S and a molecular weight of 378.29 g/mol. Its IUPAC name is tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate
PubChem CID45117896
Molecular FormulaC13H20BrN3O3S
Molecular Weight378.29 g/mol
Exact Mass377.04
IUPAC Nametert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ncc(Br)s1
InChIInChI=1S/C13H20BrN3O3S/c1-5-6-8(16-12(19)20-13(2,3)4)10(18)17-11-15-7-9(14)21-11/h7-8H,5-6H2,1-4H3,(H,16,19)(H,15,17,18)
InChIKeyFPBSDCQTCHTRDV-UHFFFAOYSA-N
XLogP3.54
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate (CID 45117896) is tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate is CCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ncc(Br)s1.
What is the InChIKey of tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is FPBSDCQTCHTRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3S/c1-5-6-8(16-12(19)20-13(2,3)4)10(18)17-11-15-7-9(14)21-11/h7-8H,5-6H2,1-4H3,(H,16,19)(H,15,17,18).
What are the key properties of tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 378.29 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 45117896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).