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

C22H27N5OS — CID 153311048

IUPAC3-amino-6-methyl-N-[2-(2-methyl-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3C)sc2n1
InChIInChI=1S/C22H27N5OS/c1-14-13-17(27-11-9-24-10-12-27)5-4-16(14)7-8-25-21(28)20-19(23)18-6-3-15(2)26-22(18)29-20/h3-6,13,24H,7-12,23H2,1-2H3,(H,25,28)
InChIKeyVWMSIALMGBRESN-UHFFFAOYSA-N
MW409.56 g/mol
LogP2.88
Rot. Bonds5

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

3-amino-6-methyl-N-[2-(2-methyl-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 153311048) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-amino-6-methyl-N-[2-(2-methyl-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-methyl-N-[2-(2-methyl-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID153311048
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name3-amino-6-methyl-N-[2-(2-methyl-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3C)sc2n1
InChIInChI=1S/C22H27N5OS/c1-14-13-17(27-11-9-24-10-12-27)5-4-16(14)7-8-25-21(28)20-19(23)18-6-3-15(2)26-22(18)29-20/h3-6,13,24H,7-12,23H2,1-2H3,(H,25,28)
InChIKeyVWMSIALMGBRESN-UHFFFAOYSA-N
XLogP2.88
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-N-[2-(2-methyl-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-methyl-N-[2-(2-methyl-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide (CID 153311048) is 3-amino-6-methyl-N-[2-(2-methyl-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-methyl-N-[2-(2-methyl-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-methyl-N-[2-(2-methyl-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3C)sc2n1.
What is the InChIKey of 3-amino-6-methyl-N-[2-(2-methyl-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is VWMSIALMGBRESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-14-13-17(27-11-9-24-10-12-27)5-4-16(14)7-8-25-21(28)20-19(23)18-6-3-15(2)26-22(18)29-20/h3-6,13,24H,7-12,23H2,1-2H3,(H,25,28).
What are the key properties of 3-amino-6-methyl-N-[2-(2-methyl-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-methyl-N-[2-(2-methyl-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methyl-N-[2-(2-methyl-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 153311048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).