3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid

C18H25N5O3S — CID 22278562

IUPAC3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
SMILESCCCc1cc(N2CCC(NC(=O)NC)CC2)nc2sc(C(=O)O)c(N)c12
InChIInChI=1S/C18H25N5O3S/c1-3-4-10-9-12(22-16-13(10)14(19)15(27-16)17(24)25)23-7-5-11(6-8-23)21-18(26)20-2/h9,11H,3-8,19H2,1-2H3,(H,24,25)(H2,20,21,26)
InChIKeyXBLSCFZHHXGQIS-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.43
Rot. Bonds5

About 3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid

3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 22278562) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID22278562
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
SMILESCCCc1cc(N2CCC(NC(=O)NC)CC2)nc2sc(C(=O)O)c(N)c12
InChIInChI=1S/C18H25N5O3S/c1-3-4-10-9-12(22-16-13(10)14(19)15(27-16)17(24)25)23-7-5-11(6-8-23)21-18(26)20-2/h9,11H,3-8,19H2,1-2H3,(H,24,25)(H2,20,21,26)
InChIKeyXBLSCFZHHXGQIS-UHFFFAOYSA-N
XLogP2.43
TPSA120.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid (CID 22278562) is 3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid is CCCc1cc(N2CCC(NC(=O)NC)CC2)nc2sc(C(=O)O)c(N)c12.
What is the InChIKey of 3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is XBLSCFZHHXGQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-3-4-10-9-12(22-16-13(10)14(19)15(27-16)17(24)25)23-7-5-11(6-8-23)21-18(26)20-2/h9,11H,3-8,19H2,1-2H3,(H,24,25)(H2,20,21,26).
What are the key properties of 3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?
3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 391.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 22278562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).