5-[methyl(thiolan-3-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

C13H18N4O3S — CID 79342644

About 5-[methyl(thiolan-3-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

5-[methyl(thiolan-3-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 79342644) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-[methyl(thiolan-3-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 5-[methyl(thiolan-3-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
• PubChem CID: 79342644
• Molecular Formula: C13H18N4O3S
• Molecular Weight: 310.38 g/mol
• Exact Mass: 310.11
• IUPAC Name: 5-[methyl(thiolan-3-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
• SMILES: CN(C(=O)N1Cc2[nH]cnc2CC1C(=O)O)C1CCSC1
• InChI: InChI=1S/C13H18N4O3S/c1-16(8-2-3-21-6-8)13(20)17-5-10-9(14-7-15-10)4-11(17)12(18)19/h7-8,11H,2-6H2,1H3,(H,14,15)(H,18,19)
• InChIKey: IZXPDYVNUBFZEY-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.38
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(thiolan-3-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?

The IUPAC name of 5-[methyl(thiolan-3-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 79342644) is 5-[methyl(thiolan-3-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

What is the SMILES notation for 5-[methyl(thiolan-3-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?

The canonical SMILES for 5-[methyl(thiolan-3-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is CN(C(=O)N1Cc2[nH]cnc2CC1C(=O)O)C1CCSC1.

What is the InChIKey of 5-[methyl(thiolan-3-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?

The InChIKey is IZXPDYVNUBFZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-16(8-2-3-21-6-8)13(20)17-5-10-9(14-7-15-10)4-11(17)12(18)19/h7-8,11H,2-6H2,1H3,(H,14,15)(H,18,19).

What are the key properties of 5-[methyl(thiolan-3-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?

5-[methyl(thiolan-3-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[methyl(thiolan-3-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 79342644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).