3-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]butan-2-amine

C12H22N2O2S — CID 102929672

IUPAC3-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]butan-2-amine
SMILESCOCCOCCc1nc(C(C)C(C)N)cs1
InChIInChI=1S/C12H22N2O2S/c1-9(10(2)13)11-8-17-12(14-11)4-5-16-7-6-15-3/h8-10H,4-7,13H2,1-3H3
InChIKeyLBTCOIAIRILUHS-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.80
Rot. Bonds8

About 3-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]butan-2-amine

3-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]butan-2-amine (PubChem CID 102929672) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name3-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]butan-2-amine
PubChem CID102929672
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name3-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]butan-2-amine
SMILESCOCCOCCc1nc(C(C)C(C)N)cs1
InChIInChI=1S/C12H22N2O2S/c1-9(10(2)13)11-8-17-12(14-11)4-5-16-7-6-15-3/h8-10H,4-7,13H2,1-3H3
InChIKeyLBTCOIAIRILUHS-UHFFFAOYSA-N
XLogP1.80
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.80
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 3-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]butan-2-amine?
The IUPAC name of 3-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]butan-2-amine (CID 102929672) is 3-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]butan-2-amine.
What is the SMILES notation for 3-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]butan-2-amine?
The canonical SMILES for 3-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]butan-2-amine is COCCOCCc1nc(C(C)C(C)N)cs1.
What is the InChIKey of 3-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]butan-2-amine?
The InChIKey is LBTCOIAIRILUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-9(10(2)13)11-8-17-12(14-11)4-5-16-7-6-15-3/h8-10H,4-7,13H2,1-3H3.
What are the key properties of 3-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]butan-2-amine?
3-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]butan-2-amine has a molecular weight of 258.39 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-methoxyethoxy)ethyl]-1,3-thiazol-4-yl]butan-2-amine is sourced from PubChem (CID 102929672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).