methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate

C12H20N2O3S — CID 106006432

IUPACmethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NCCCCOC(C)C)n1
InChIInChI=1S/C12H20N2O3S/c1-9(2)17-7-5-4-6-13-12-14-10(8-18-12)11(15)16-3/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyMMLASJWJWHKJIX-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.55
Rot. Bonds8

About methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate

methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate (PubChem CID 106006432) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
PubChem CID106006432
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Namemethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NCCCCOC(C)C)n1
InChIInChI=1S/C12H20N2O3S/c1-9(2)17-7-5-4-6-13-12-14-10(8-18-12)11(15)16-3/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyMMLASJWJWHKJIX-UHFFFAOYSA-N
XLogP2.55
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate (CID 106006432) is methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NCCCCOC(C)C)n1.
What is the InChIKey of methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is MMLASJWJWHKJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-9(2)17-7-5-4-6-13-12-14-10(8-18-12)11(15)16-3/h8-9H,4-7H2,1-3H3,(H,13,14).
What are the key properties of methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate?
methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 272.37 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106006432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).