tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate

C12H21N3O2S — CID 115732318

IUPACtert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCc1cncs1
InChIInChI=1S/C12H21N3O2S/c1-12(2,3)17-11(16)15-6-4-5-13-7-10-8-14-9-18-10/h8-9,13H,4-7H2,1-3H3,(H,15,16)
InChIKeyIYIQBCAGFKGJFA-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.15
Rot. Bonds6

About tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate

tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate (PubChem CID 115732318) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate
PubChem CID115732318
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Nametert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCc1cncs1
InChIInChI=1S/C12H21N3O2S/c1-12(2,3)17-11(16)15-6-4-5-13-7-10-8-14-9-18-10/h8-9,13H,4-7H2,1-3H3,(H,15,16)
InChIKeyIYIQBCAGFKGJFA-UHFFFAOYSA-N
XLogP2.15
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.15
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-5-ylmethylamino)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

Related Compounds

tert-butyl N-[[4-[(1,3-thiazol-5-ylmethylamino)methyl]phenyl]methyl]carbamate
CID 107244246
tert-butyl N-methyl-N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate
CID 103792918
tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate
CID 78943314
tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate
CID 103801906
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl 4-[2-(1,3-thiazol-5-ylmethylamino)ethyl]piperazine-1-carboxylate
CID 103792925
tert-butyl N-[2-(thiophen-2-ylmethylamino)ethyl]carbamate
CID 71214616
1,3-thiazol-5-ylmethyl N-[4-[2-(methylaminomethylamino)ethylamino]butyl]carbamate
CID 87946961
tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
CID 103740122
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244411

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate (CID 115732318) is tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNCc1cncs1.
What is the InChIKey of tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate?
The InChIKey is IYIQBCAGFKGJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-12(2,3)17-11(16)15-6-4-5-13-7-10-8-14-9-18-10/h8-9,13H,4-7H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate?
tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate has a molecular weight of 271.39 g/mol, XLogP of 2.15, 6 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-5-ylmethylamino)propyl]carbamate is sourced from PubChem (CID 115732318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).