4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide

C25H31BrN4O3S — CID 11599206

IUPAC4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide
SMILESCOC1CCN(CCCCNC(=O)c2cnc(N)c3c(COc4ccc(Br)cc4)csc23)CC1
InChIInChI=1S/C25H31BrN4O3S/c1-32-19-8-12-30(13-9-19)11-3-2-10-28-25(31)21-14-29-24(27)22-17(16-34-23(21)22)15-33-20-6-4-18(26)5-7-20/h4-7,14,16,19H,2-3,8-13,15H2,1H3,(H2,27,29)(H,28,31)
InChIKeyKQPVCSLDJLLKII-UHFFFAOYSA-N
MW547.52 g/mol
LogP4.84
Rot. Bonds10

About 4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide

4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 11599206) has the molecular formula C25H31BrN4O3S and a molecular weight of 547.52 g/mol. Its IUPAC name is 4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide
PubChem CID11599206
Molecular FormulaC25H31BrN4O3S
Molecular Weight547.52 g/mol
Exact Mass546.13
IUPAC Name4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide
SMILESCOC1CCN(CCCCNC(=O)c2cnc(N)c3c(COc4ccc(Br)cc4)csc23)CC1
InChIInChI=1S/C25H31BrN4O3S/c1-32-19-8-12-30(13-9-19)11-3-2-10-28-25(31)21-14-29-24(27)22-17(16-34-23(21)22)15-33-20-6-4-18(26)5-7-20/h4-7,14,16,19H,2-3,8-13,15H2,1H3,(H2,27,29)(H,28,31)
InChIKeyKQPVCSLDJLLKII-UHFFFAOYSA-N
XLogP4.84
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.52
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide (CID 11599206) is 4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide is COC1CCN(CCCCNC(=O)c2cnc(N)c3c(COc4ccc(Br)cc4)csc23)CC1.
What is the InChIKey of 4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is KQPVCSLDJLLKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O3S/c1-32-19-8-12-30(13-9-19)11-3-2-10-28-25(31)21-14-29-24(27)22-17(16-34-23(21)22)15-33-20-6-4-18(26)5-7-20/h4-7,14,16,19H,2-3,8-13,15H2,1H3,(H2,27,29)(H,28,31).
What are the key properties of 4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide?
4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 547.52 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 11599206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).