5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide

C17H20BrN3O3S2 — CID 53112382

IUPAC5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide
SMILESCC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cncc(Br)c3)s2)CC1
InChIInChI=1S/C17H20BrN3O3S2/c1-12-4-6-21(7-5-12)26(23,24)16-3-2-15(25-16)11-20-17(22)13-8-14(18)10-19-9-13/h2-3,8-10,12H,4-7,11H2,1H3,(H,20,22)
InChIKeyLKECBRPPYFKMTK-UHFFFAOYSA-N
MW458.40 g/mol
LogP3.26
Rot. Bonds5

About 5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide

5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 53112382) has the molecular formula C17H20BrN3O3S2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide
PubChem CID53112382
Molecular FormulaC17H20BrN3O3S2
Molecular Weight458.40 g/mol
Exact Mass457.01
IUPAC Name5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide
SMILESCC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cncc(Br)c3)s2)CC1
InChIInChI=1S/C17H20BrN3O3S2/c1-12-4-6-21(7-5-12)26(23,24)16-3-2-15(25-16)11-20-17(22)13-8-14(18)10-19-9-13/h2-3,8-10,12H,4-7,11H2,1H3,(H,20,22)
InChIKeyLKECBRPPYFKMTK-UHFFFAOYSA-N
XLogP3.26
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide (CID 53112382) is 5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide is CC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cncc(Br)c3)s2)CC1.
What is the InChIKey of 5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is LKECBRPPYFKMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3S2/c1-12-4-6-21(7-5-12)26(23,24)16-3-2-15(25-16)11-20-17(22)13-8-14(18)10-19-9-13/h2-3,8-10,12H,4-7,11H2,1H3,(H,20,22).
What are the key properties of 5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide?
5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 53112382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).