2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C12H19N3O4S — CID 63629038

IUPAC2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOCCCN(C)C(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C12H19N3O4S/c1-8-10(11(16)17)20-9(14-8)7-13-12(18)15(2)5-4-6-19-3/h4-7H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyKBQCTCRAHASCHD-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.33
Rot. Bonds7

About 2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63629038) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63629038
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOCCCN(C)C(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C12H19N3O4S/c1-8-10(11(16)17)20-9(14-8)7-13-12(18)15(2)5-4-6-19-3/h4-7H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyKBQCTCRAHASCHD-UHFFFAOYSA-N
XLogP1.33
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
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 2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63629038) is 2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is COCCCN(C)C(=O)NCc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KBQCTCRAHASCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-8-10(11(16)17)20-9(14-8)7-13-12(18)15(2)5-4-6-19-3/h4-7H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63629038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).