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

C12H21N3O3S — CID 106380542

IUPACtert-butyl N-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C12H21N3O3S/c1-12(2,3)18-10(16)14-6-4-5-13-7-9-8-19-11(17)15-9/h8,13H,4-7H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyPNGKKJPSGXEEAD-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.44
Rot. Bonds6

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

tert-butyl N-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propyl]carbamate (PubChem CID 106380542) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propyl]carbamate
PubChem CID106380542
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Nametert-butyl N-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C12H21N3O3S/c1-12(2,3)18-10(16)14-6-4-5-13-7-9-8-19-11(17)15-9/h8,13H,4-7H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyPNGKKJPSGXEEAD-UHFFFAOYSA-N
XLogP1.44
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propyl]carbamate (CID 106380542) is tert-butyl N-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNCc1csc(=O)[nH]1.
What is the InChIKey of tert-butyl N-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propyl]carbamate?
The InChIKey is PNGKKJPSGXEEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-12(2,3)18-10(16)14-6-4-5-13-7-9-8-19-11(17)15-9/h8,13H,4-7H2,1-3H3,(H,14,16)(H,15,17).
What are the key properties of tert-butyl N-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propyl]carbamate?
tert-butyl N-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propyl]carbamate has a molecular weight of 287.38 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 106380542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).