4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid

C16H18N2O3S — CID 119173292

IUPAC4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C16H18N2O3S/c1-18(9-5-8-15(19)20)16(21)13-11-22-14(17-13)10-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,19,20)
InChIKeyMELXJLADUHTHBB-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.67
Rot. Bonds7

About 4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid

4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid (PubChem CID 119173292) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid
PubChem CID119173292
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C16H18N2O3S/c1-18(9-5-8-15(19)20)16(21)13-11-22-14(17-13)10-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,19,20)
InChIKeyMELXJLADUHTHBB-UHFFFAOYSA-N
XLogP2.67
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid (CID 119173292) is 4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)c1csc(Cc2ccccc2)n1.
What is the InChIKey of 4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid?
The InChIKey is MELXJLADUHTHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-18(9-5-8-15(19)20)16(21)13-11-22-14(17-13)10-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,19,20).
What are the key properties of 4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid?
4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid has a molecular weight of 318.40 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 119173292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).