3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide

C20H24N6OS — CID 153311083

IUPAC3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESNc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIInChI=1S/C20H24N6OS/c21-16-6-5-15-17(22)18(28-20(15)25-16)19(27)24-8-7-13-1-3-14(4-2-13)26-11-9-23-10-12-26/h1-6,23H,7-12,22H2,(H2,21,25)(H,24,27)
InChIKeyVHYMFNDTXGUGQN-UHFFFAOYSA-N
MW396.52 g/mol
LogP1.84
Rot. Bonds5

About 3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide

3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 153311083) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID153311083
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESNc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIInChI=1S/C20H24N6OS/c21-16-6-5-15-17(22)18(28-20(15)25-16)19(27)24-8-7-13-1-3-14(4-2-13)26-11-9-23-10-12-26/h1-6,23H,7-12,22H2,(H2,21,25)(H,24,27)
InChIKeyVHYMFNDTXGUGQN-UHFFFAOYSA-N
XLogP1.84
TPSA109.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide 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 3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide (CID 153311083) is 3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide is Nc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1.
What is the InChIKey of 3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is VHYMFNDTXGUGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c21-16-6-5-15-17(22)18(28-20(15)25-16)19(27)24-8-7-13-1-3-14(4-2-13)26-11-9-23-10-12-26/h1-6,23H,7-12,22H2,(H2,21,25)(H,24,27).
What are the key properties of 3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 153311083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).