6-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]hexanoic acid

C12H19N3O3S — CID 55012227

IUPAC6-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]hexanoic acid
SMILESCN(Cc1cscn1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C12H19N3O3S/c1-15(7-10-8-19-9-14-10)12(18)13-6-4-2-3-5-11(16)17/h8-9H,2-7H2,1H3,(H,13,18)(H,16,17)
InChIKeyKZZVWVFBHRGYMI-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.93
Rot. Bonds8

About 6-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]hexanoic acid

6-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]hexanoic acid (PubChem CID 55012227) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 6-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]hexanoic acid
PubChem CID55012227
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name6-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]hexanoic acid
SMILESCN(Cc1cscn1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C12H19N3O3S/c1-15(7-10-8-19-9-14-10)12(18)13-6-4-2-3-5-11(16)17/h8-9H,2-7H2,1H3,(H,13,18)(H,16,17)
InChIKeyKZZVWVFBHRGYMI-UHFFFAOYSA-N
XLogP1.93
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]hexanoic acid?
The IUPAC name of 6-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]hexanoic acid (CID 55012227) is 6-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]hexanoic acid is CN(Cc1cscn1)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]hexanoic acid?
The InChIKey is KZZVWVFBHRGYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-15(7-10-8-19-9-14-10)12(18)13-6-4-2-3-5-11(16)17/h8-9H,2-7H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 6-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]hexanoic acid?
6-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]hexanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 55012227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).