2-(2-aminoethyl)-N-(2-but-3-enoxyethyl)-1,3-thiazole-4-carboxamide

C12H19N3O2S — CID 106398414

IUPAC2-(2-aminoethyl)-N-(2-but-3-enoxyethyl)-1,3-thiazole-4-carboxamide
SMILESC=CCCOCCNC(=O)c1csc(CCN)n1
InChIInChI=1S/C12H19N3O2S/c1-2-3-7-17-8-6-14-12(16)10-9-18-11(15-10)4-5-13/h2,9H,1,3-8,13H2,(H,14,16)
InChIKeyFBJYRNICXKUNDQ-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.97
Rot. Bonds9

About 2-(2-aminoethyl)-N-(2-but-3-enoxyethyl)-1,3-thiazole-4-carboxamide

2-(2-aminoethyl)-N-(2-but-3-enoxyethyl)-1,3-thiazole-4-carboxamide (PubChem CID 106398414) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-(2-but-3-enoxyethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-(2-but-3-enoxyethyl)-1,3-thiazole-4-carboxamide
PubChem CID106398414
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-(2-aminoethyl)-N-(2-but-3-enoxyethyl)-1,3-thiazole-4-carboxamide
SMILESC=CCCOCCNC(=O)c1csc(CCN)n1
InChIInChI=1S/C12H19N3O2S/c1-2-3-7-17-8-6-14-12(16)10-9-18-11(15-10)4-5-13/h2,9H,1,3-8,13H2,(H,14,16)
InChIKeyFBJYRNICXKUNDQ-UHFFFAOYSA-N
XLogP0.97
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.97
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'}

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Related Compounds

2-(2-aminoethyl)-N-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 66388361
2-(2-aminoethyl)-N-(3-ethenoxypropyl)-1,3-thiazole-4-carboxamide
CID 66391059
N,2-bis(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 66389522
2-(aminomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 66377889
2-(2-aminoethyl)-N-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 120618812
2-(2-aminoethyl)-N-(4-ethoxybutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622259
methyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]propanoate
CID 66390867
2-(2-aminoethyl)-N-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618811
2-(2-aminoethyl)-N-[3-(2-phenylethoxy)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624379
2-(2-aminoethyl)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide
CID 66388359
2-(2-aminoethyl)-N-(2-methylsulfanylethyl)-1,3-thiazole-4-carboxamide
CID 66388986
2-(2-aminoethyl)-N-(2-cyclohexyloxyethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120625194

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-(2-but-3-enoxyethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-(2-but-3-enoxyethyl)-1,3-thiazole-4-carboxamide (CID 106398414) is 2-(2-aminoethyl)-N-(2-but-3-enoxyethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-(2-but-3-enoxyethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-(2-but-3-enoxyethyl)-1,3-thiazole-4-carboxamide is C=CCCOCCNC(=O)c1csc(CCN)n1.
What is the InChIKey of 2-(2-aminoethyl)-N-(2-but-3-enoxyethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is FBJYRNICXKUNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-2-3-7-17-8-6-14-12(16)10-9-18-11(15-10)4-5-13/h2,9H,1,3-8,13H2,(H,14,16).
What are the key properties of 2-(2-aminoethyl)-N-(2-but-3-enoxyethyl)-1,3-thiazole-4-carboxamide?
2-(2-aminoethyl)-N-(2-but-3-enoxyethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 269.37 g/mol, XLogP of 0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-(2-but-3-enoxyethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 106398414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).