methyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate

C14H22N2O4S — CID 101026501

IUPACmethyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate
SMILESCCCC(c1nc(C(=O)OC)cs1)N(CCOC)C(C)=O
InChIInChI=1S/C14H22N2O4S/c1-5-6-12(16(10(2)17)7-8-19-3)13-15-11(9-21-13)14(18)20-4/h9,12H,5-8H2,1-4H3
InChIKeyWBIWWRQCCQVUKD-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.27
Rot. Bonds8

About methyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate (PubChem CID 101026501) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate
PubChem CID101026501
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate
SMILESCCCC(c1nc(C(=O)OC)cs1)N(CCOC)C(C)=O
InChIInChI=1S/C14H22N2O4S/c1-5-6-12(16(10(2)17)7-8-19-3)13-15-11(9-21-13)14(18)20-4/h9,12H,5-8H2,1-4H3
InChIKeyWBIWWRQCCQVUKD-UHFFFAOYSA-N
XLogP2.27
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate (CID 101026501) is methyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate is CCCC(c1nc(C(=O)OC)cs1)N(CCOC)C(C)=O.
What is the InChIKey of methyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate?
The InChIKey is WBIWWRQCCQVUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-5-6-12(16(10(2)17)7-8-19-3)13-15-11(9-21-13)14(18)20-4/h9,12H,5-8H2,1-4H3.
What are the key properties of methyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 101026501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).