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

C23H29N5O2S — CID 153311018

IUPAC3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide
SMILESCC(C)Oc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIInChI=1S/C23H29N5O2S/c1-15(2)30-19-8-7-18-20(24)21(31-23(18)27-19)22(29)26-10-9-16-3-5-17(6-4-16)28-13-11-25-12-14-28/h3-8,15,25H,9-14,24H2,1-2H3,(H,26,29)
InChIKeyYXWKADMTDCTMNI-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.05
Rot. Bonds7

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

3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide (PubChem CID 153311018) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide
PubChem CID153311018
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide
SMILESCC(C)Oc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIInChI=1S/C23H29N5O2S/c1-15(2)30-19-8-7-18-20(24)21(31-23(18)27-19)22(29)26-10-9-16-3-5-17(6-4-16)28-13-11-25-12-14-28/h3-8,15,25H,9-14,24H2,1-2H3,(H,26,29)
InChIKeyYXWKADMTDCTMNI-UHFFFAOYSA-N
XLogP3.05
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide (CID 153311018) is 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide is CC(C)Oc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1.
What is the InChIKey of 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is YXWKADMTDCTMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-15(2)30-19-8-7-18-20(24)21(31-23(18)27-19)22(29)26-10-9-16-3-5-17(6-4-16)28-13-11-25-12-14-28/h3-8,15,25H,9-14,24H2,1-2H3,(H,26,29).
What are the key properties of 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 439.59 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 153311018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).