N,N-diethyl-2-fluoro-4-[7-(3-piperidin-1-ylpropylamino)thieno[3,2-b]pyridin-5-yl]benzamide

C26H33FN4OS — CID 162759734

IUPACN,N-diethyl-2-fluoro-4-[7-(3-piperidin-1-ylpropylamino)thieno[3,2-b]pyridin-5-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3sccc3n2)cc1F
InChIInChI=1S/C26H33FN4OS/c1-3-31(4-2)26(32)20-10-9-19(17-21(20)27)23-18-24(25-22(29-23)11-16-33-25)28-12-8-15-30-13-6-5-7-14-30/h9-11,16-18H,3-8,12-15H2,1-2H3,(H,28,29)
InChIKeyWNQBBINMHHNDJO-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.87
Rot. Bonds9

About N,N-diethyl-2-fluoro-4-[7-(3-piperidin-1-ylpropylamino)thieno[3,2-b]pyridin-5-yl]benzamide

N,N-diethyl-2-fluoro-4-[7-(3-piperidin-1-ylpropylamino)thieno[3,2-b]pyridin-5-yl]benzamide (PubChem CID 162759734) has the molecular formula C26H33FN4OS and a molecular weight of 468.64 g/mol. Its IUPAC name is N,N-diethyl-2-fluoro-4-[7-(3-piperidin-1-ylpropylamino)thieno[3,2-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-2-fluoro-4-[7-(3-piperidin-1-ylpropylamino)thieno[3,2-b]pyridin-5-yl]benzamide
PubChem CID162759734
Molecular FormulaC26H33FN4OS
Molecular Weight468.64 g/mol
Exact Mass468.24
IUPAC NameN,N-diethyl-2-fluoro-4-[7-(3-piperidin-1-ylpropylamino)thieno[3,2-b]pyridin-5-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3sccc3n2)cc1F
InChIInChI=1S/C26H33FN4OS/c1-3-31(4-2)26(32)20-10-9-19(17-21(20)27)23-18-24(25-22(29-23)11-16-33-25)28-12-8-15-30-13-6-5-7-14-30/h9-11,16-18H,3-8,12-15H2,1-2H3,(H,28,29)
InChIKeyWNQBBINMHHNDJO-UHFFFAOYSA-N
XLogP5.87
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-fluoro-4-[7-(3-piperidin-1-ylpropylamino)thieno[3,2-b]pyridin-5-yl]benzamide?
The IUPAC name of N,N-diethyl-2-fluoro-4-[7-(3-piperidin-1-ylpropylamino)thieno[3,2-b]pyridin-5-yl]benzamide (CID 162759734) is N,N-diethyl-2-fluoro-4-[7-(3-piperidin-1-ylpropylamino)thieno[3,2-b]pyridin-5-yl]benzamide.
What is the SMILES notation for N,N-diethyl-2-fluoro-4-[7-(3-piperidin-1-ylpropylamino)thieno[3,2-b]pyridin-5-yl]benzamide?
The canonical SMILES for N,N-diethyl-2-fluoro-4-[7-(3-piperidin-1-ylpropylamino)thieno[3,2-b]pyridin-5-yl]benzamide is CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3sccc3n2)cc1F.
What is the InChIKey of N,N-diethyl-2-fluoro-4-[7-(3-piperidin-1-ylpropylamino)thieno[3,2-b]pyridin-5-yl]benzamide?
The InChIKey is WNQBBINMHHNDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4OS/c1-3-31(4-2)26(32)20-10-9-19(17-21(20)27)23-18-24(25-22(29-23)11-16-33-25)28-12-8-15-30-13-6-5-7-14-30/h9-11,16-18H,3-8,12-15H2,1-2H3,(H,28,29).
What are the key properties of N,N-diethyl-2-fluoro-4-[7-(3-piperidin-1-ylpropylamino)thieno[3,2-b]pyridin-5-yl]benzamide?
N,N-diethyl-2-fluoro-4-[7-(3-piperidin-1-ylpropylamino)thieno[3,2-b]pyridin-5-yl]benzamide has a molecular weight of 468.64 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-fluoro-4-[7-(3-piperidin-1-ylpropylamino)thieno[3,2-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 162759734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).