tert-butyl N-[(E)-4-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate

C14H23N3O2S — CID 107253060

IUPACtert-butyl N-[(E)-4-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate
SMILESCC(NC/C=C/CNC(=O)OC(C)(C)C)c1cncs1
InChIInChI=1S/C14H23N3O2S/c1-11(12-9-15-10-20-12)16-7-5-6-8-17-13(18)19-14(2,3)4/h5-6,9-11,16H,7-8H2,1-4H3,(H,17,18)/b6-5+
InChIKeyRXQIDGITFNOESI-AATRIKPKSA-N
MW297.42 g/mol
LogP2.87
Rot. Bonds6

About tert-butyl N-[(E)-4-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate (PubChem CID 107253060) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate
PubChem CID107253060
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Nametert-butyl N-[(E)-4-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate
SMILESCC(NC/C=C/CNC(=O)OC(C)(C)C)c1cncs1
InChIInChI=1S/C14H23N3O2S/c1-11(12-9-15-10-20-12)16-7-5-6-8-17-13(18)19-14(2,3)4/h5-6,9-11,16H,7-8H2,1-4H3,(H,17,18)/b6-5+
InChIKeyRXQIDGITFNOESI-AATRIKPKSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate (CID 107253060) is tert-butyl N-[(E)-4-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate is CC(NC/C=C/CNC(=O)OC(C)(C)C)c1cncs1.
What is the InChIKey of tert-butyl N-[(E)-4-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate?
The InChIKey is RXQIDGITFNOESI-AATRIKPKSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-11(12-9-15-10-20-12)16-7-5-6-8-17-13(18)19-14(2,3)4/h5-6,9-11,16H,7-8H2,1-4H3,(H,17,18)/b6-5+.
What are the key properties of tert-butyl N-[(E)-4-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate has a molecular weight of 297.42 g/mol, XLogP of 2.87, 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-[1-(1,3-thiazol-5-yl)ethylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107253060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).