tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate

C14H23N3O2S — CID 107252707

IUPACtert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate
SMILESCc1nc(CNC/C=C/CNC(=O)OC(C)(C)C)cs1
InChIInChI=1S/C14H23N3O2S/c1-11-17-12(10-20-11)9-15-7-5-6-8-16-13(18)19-14(2,3)4/h5-6,10,15H,7-9H2,1-4H3,(H,16,18)/b6-5+
InChIKeyQIGCBEPDXFBRBB-AATRIKPKSA-N
MW297.42 g/mol
LogP2.62
Rot. Bonds6

About tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate (PubChem CID 107252707) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate
PubChem CID107252707
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Nametert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate
SMILESCc1nc(CNC/C=C/CNC(=O)OC(C)(C)C)cs1
InChIInChI=1S/C14H23N3O2S/c1-11-17-12(10-20-11)9-15-7-5-6-8-16-13(18)19-14(2,3)4/h5-6,10,15H,7-9H2,1-4H3,(H,16,18)/b6-5+
InChIKeyQIGCBEPDXFBRBB-AATRIKPKSA-N
XLogP2.62
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]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-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate
CID 107252697
tert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate
CID 99801662
tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate
CID 107253094
tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate
CID 107252829
tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate
CID 107253146
tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate
CID 107253306
tert-butyl N-[[2-[(2-methyl-1,3-thiazol-4-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103695728
tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107299180
tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate
CID 165465018
tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate
CID 107731069
tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253317
tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate
CID 107299182

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate (CID 107252707) is tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate is Cc1nc(CNC/C=C/CNC(=O)OC(C)(C)C)cs1.
What is the InChIKey of tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate?
The InChIKey is QIGCBEPDXFBRBB-AATRIKPKSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-11-17-12(10-20-11)9-15-7-5-6-8-16-13(18)19-14(2,3)4/h5-6,10,15H,7-9H2,1-4H3,(H,16,18)/b6-5+.
What are the key properties of tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate has a molecular weight of 297.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107252707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).