3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide

C21H23F2N5O2S — CID 155564119

IUPAC3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1
InChIInChI=1S/C21H23F2N5O2S/c1-30-17-3-2-13-18(24)19(31-21(13)27-17)20(29)26-5-4-12-10-15(23)16(11-14(12)22)28-8-6-25-7-9-28/h2-3,10-11,25H,4-9,24H2,1H3,(H,26,29)
InChIKeySCTZIUUJNIITLI-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.55
Rot. Bonds6

About 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155564119) has the molecular formula C21H23F2N5O2S and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide
PubChem CID155564119
Molecular FormulaC21H23F2N5O2S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1
InChIInChI=1S/C21H23F2N5O2S/c1-30-17-3-2-13-18(24)19(31-21(13)27-17)20(29)26-5-4-12-10-15(23)16(11-14(12)22)28-8-6-25-7-9-28/h2-3,10-11,25H,4-9,24H2,1H3,(H,26,29)
InChIKeySCTZIUUJNIITLI-UHFFFAOYSA-N
XLogP2.55
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[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-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide (CID 155564119) is 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide is COc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1.
What is the InChIKey of 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is SCTZIUUJNIITLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2S/c1-30-17-3-2-13-18(24)19(31-21(13)27-17)20(29)26-5-4-12-10-15(23)16(11-14(12)22)28-8-6-25-7-9-28/h2-3,10-11,25H,4-9,24H2,1H3,(H,26,29).
What are the key properties of 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155564119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).