2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]pyridine-3-carboxylic acid

C13H16N4O2S — CID 15595255

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]pyridine-3-carboxylic acid
SMILESCc1[nH]cnc1CSCCNc1ncccc1C(=O)O
InChIInChI=1S/C13H16N4O2S/c1-9-11(17-8-16-9)7-20-6-5-15-12-10(13(18)19)3-2-4-14-12/h2-4,8H,5-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeySZYGUCAYLZXSSA-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.16
Rot. Bonds7

About 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]pyridine-3-carboxylic acid

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]pyridine-3-carboxylic acid (PubChem CID 15595255) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]pyridine-3-carboxylic acid
PubChem CID15595255
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]pyridine-3-carboxylic acid
SMILESCc1[nH]cnc1CSCCNc1ncccc1C(=O)O
InChIInChI=1S/C13H16N4O2S/c1-9-11(17-8-16-9)7-20-6-5-15-12-10(13(18)19)3-2-4-14-12/h2-4,8H,5-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeySZYGUCAYLZXSSA-UHFFFAOYSA-N
XLogP2.16
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]pyridine-3-carboxylic acid (CID 15595255) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]pyridine-3-carboxylic acid is Cc1[nH]cnc1CSCCNc1ncccc1C(=O)O.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]pyridine-3-carboxylic acid?
The InChIKey is SZYGUCAYLZXSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-9-11(17-8-16-9)7-20-6-5-15-12-10(13(18)19)3-2-4-14-12/h2-4,8H,5-7H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]pyridine-3-carboxylic acid?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]pyridine-3-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 15595255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).