tert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate

C11H19N3O2S — CID 78929369

IUPACtert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nccs1
InChIInChI=1S/C11H19N3O2S/c1-11(2,3)16-10(15)14-6-4-5-12-9-13-7-8-17-9/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyYJGZRLXOBZPQKF-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.47
Rot. Bonds5

About tert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate

tert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate (PubChem CID 78929369) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is tert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate
PubChem CID78929369
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Nametert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nccs1
InChIInChI=1S/C11H19N3O2S/c1-11(2,3)16-10(15)14-6-4-5-12-9-13-7-8-17-9/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyYJGZRLXOBZPQKF-UHFFFAOYSA-N
XLogP2.47
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate (CID 78929369) is tert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1nccs1.
What is the InChIKey of tert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate?
The InChIKey is YJGZRLXOBZPQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-11(2,3)16-10(15)14-6-4-5-12-9-13-7-8-17-9/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of tert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate?
tert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate has a molecular weight of 257.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1,3-thiazol-2-ylamino)propyl]carbamate is sourced from PubChem (CID 78929369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).