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

C13H24N2O2S — CID 106285034

IUPACethyl 2-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
SMILESCCOC(=O)C(C)NC1=NCC(C(CC)CC)S1
InChIInChI=1S/C13H24N2O2S/c1-5-10(6-2)11-8-14-13(18-11)15-9(4)12(16)17-7-3/h9-11H,5-8H2,1-4H3,(H,14,15)
InChIKeyZNNNXDOEDKJNOE-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.44
Rot. Bonds6

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

ethyl 2-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate (PubChem CID 106285034) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is ethyl 2-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
PubChem CID106285034
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Nameethyl 2-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
SMILESCCOC(=O)C(C)NC1=NCC(C(CC)CC)S1
InChIInChI=1S/C13H24N2O2S/c1-5-10(6-2)11-8-14-13(18-11)15-9(4)12(16)17-7-3/h9-11H,5-8H2,1-4H3,(H,14,15)
InChIKeyZNNNXDOEDKJNOE-UHFFFAOYSA-N
XLogP2.44
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate
CID 54960238
Methyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate
CID 55171413
Ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate
CID 61498975
ethyl 2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)propanoate
CID 61498976
Ethyl 2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
CID 61498977
Ethyl 2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
CID 61499026
Ethyl 2-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
CID 61499027
Methyl 2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
CID 61499344
Methyl 2-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
CID 61499373
Methyl 2-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate
CID 61499374
Methyl 3-methyl-2-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate
CID 61666815
Methyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentanoate
CID 61666816

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate (CID 106285034) is ethyl 2-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate is CCOC(=O)C(C)NC1=NCC(C(CC)CC)S1.
What is the InChIKey of ethyl 2-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate?
The InChIKey is ZNNNXDOEDKJNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-5-10(6-2)11-8-14-13(18-11)15-9(4)12(16)17-7-3/h9-11H,5-8H2,1-4H3,(H,14,15).
What are the key properties of ethyl 2-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate?
ethyl 2-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate has a molecular weight of 272.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate is sourced from PubChem (CID 106285034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).