6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid

C12H17N3O3S — CID 134230162

IUPAC6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid
SMILESCSc1cnc(C(=O)NCCCCCC(=O)O)cn1
InChIInChI=1S/C12H17N3O3S/c1-19-10-8-14-9(7-15-10)12(18)13-6-4-2-3-5-11(16)17/h7-8H,2-6H2,1H3,(H,13,18)(H,16,17)
InChIKeyXRDPLDCEGZNBFW-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.57
Rot. Bonds8

About 6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid

6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid (PubChem CID 134230162) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid
PubChem CID134230162
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid
SMILESCSc1cnc(C(=O)NCCCCCC(=O)O)cn1
InChIInChI=1S/C12H17N3O3S/c1-19-10-8-14-9(7-15-10)12(18)13-6-4-2-3-5-11(16)17/h7-8H,2-6H2,1H3,(H,13,18)(H,16,17)
InChIKeyXRDPLDCEGZNBFW-UHFFFAOYSA-N
XLogP1.57
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.57
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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Related Compounds

5-methyl-N-[6-[(5-methylpyrazine-2-carbonyl)amino]hexyl]pyrazine-2-carboxamide
CID 4963664
11-(1,3-thiazole-4-carbonylamino)undecanoic acid
CID 84556786
6-(pyridine-2-carbonylamino)hexanoic acid
CID 16792895
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802
7-[(6-fluoropyridine-2-carbonyl)amino]heptanoic acid
CID 113323237
(2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
CID 130432468
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199563
6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid
CID 103510365
5-hydrazinyl-N-(4-methylsulfanylbutyl)pyrazine-2-carboxamide
CID 107378653
6-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220220
6-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]hexanoic acid
CID 43170045

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid (CID 134230162) is 6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid is CSc1cnc(C(=O)NCCCCCC(=O)O)cn1.
What is the InChIKey of 6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid?
The InChIKey is XRDPLDCEGZNBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-19-10-8-14-9(7-15-10)12(18)13-6-4-2-3-5-11(16)17/h7-8H,2-6H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid?
6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 134230162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).