ethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate

C14H26N2O2S — CID 107154467

IUPACethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate
SMILESCCOC(=O)CCCNC1=NCC(CC(C)(C)C)S1
InChIInChI=1S/C14H26N2O2S/c1-5-18-12(17)7-6-8-15-13-16-10-11(19-13)9-14(2,3)4/h11H,5-10H2,1-4H3,(H,15,16)
InChIKeyZSBJJPCULPXKMM-UHFFFAOYSA-N
MW286.44 g/mol
LogP2.83
Rot. Bonds6

About ethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate

ethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate (PubChem CID 107154467) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is ethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate
PubChem CID107154467
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Nameethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate
SMILESCCOC(=O)CCCNC1=NCC(CC(C)(C)C)S1
InChIInChI=1S/C14H26N2O2S/c1-5-18-12(17)7-6-8-15-13-16-10-11(19-13)9-14(2,3)4/h11H,5-10H2,1-4H3,(H,15,16)
InChIKeyZSBJJPCULPXKMM-UHFFFAOYSA-N
XLogP2.83
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
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 ethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate (CID 107154467) is ethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate is CCOC(=O)CCCNC1=NCC(CC(C)(C)C)S1.
What is the InChIKey of ethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate?
The InChIKey is ZSBJJPCULPXKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-5-18-12(17)7-6-8-15-13-16-10-11(19-13)9-14(2,3)4/h11H,5-10H2,1-4H3,(H,15,16).
What are the key properties of ethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate?
ethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate has a molecular weight of 286.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate is sourced from PubChem (CID 107154467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).