4-bromo-7-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[2,3-c]pyridine-2-carboxamide

C20H27BrN4O2S — CID 90391015

IUPAC4-bromo-7-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[2,3-c]pyridine-2-carboxamide
SMILESCC(C)(C)C(=O)NCCC1CCN(c2ncc(Br)c3cc(C(N)=O)sc23)CC1
InChIInChI=1S/C20H27BrN4O2S/c1-20(2,3)19(27)23-7-4-12-5-8-25(9-6-12)18-16-13(14(21)11-24-18)10-15(28-16)17(22)26/h10-12H,4-9H2,1-3H3,(H2,22,26)(H,23,27)
InChIKeyOBDHKKNTNQDCMI-UHFFFAOYSA-N
MW467.43 g/mol
LogP3.93
Rot. Bonds5

About 4-bromo-7-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[2,3-c]pyridine-2-carboxamide

4-bromo-7-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 90391015) has the molecular formula C20H27BrN4O2S and a molecular weight of 467.43 g/mol. Its IUPAC name is 4-bromo-7-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-bromo-7-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[2,3-c]pyridine-2-carboxamide
PubChem CID90391015
Molecular FormulaC20H27BrN4O2S
Molecular Weight467.43 g/mol
Exact Mass466.10
IUPAC Name4-bromo-7-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[2,3-c]pyridine-2-carboxamide
SMILESCC(C)(C)C(=O)NCCC1CCN(c2ncc(Br)c3cc(C(N)=O)sc23)CC1
InChIInChI=1S/C20H27BrN4O2S/c1-20(2,3)19(27)23-7-4-12-5-8-25(9-6-12)18-16-13(14(21)11-24-18)10-15(28-16)17(22)26/h10-12H,4-9H2,1-3H3,(H2,22,26)(H,23,27)
InChIKeyOBDHKKNTNQDCMI-UHFFFAOYSA-N
XLogP3.93
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-bromo-7-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[2,3-c]pyridine-2-carboxamide (CID 90391015) is 4-bromo-7-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-bromo-7-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-bromo-7-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[2,3-c]pyridine-2-carboxamide is CC(C)(C)C(=O)NCCC1CCN(c2ncc(Br)c3cc(C(N)=O)sc23)CC1.
What is the InChIKey of 4-bromo-7-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is OBDHKKNTNQDCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4O2S/c1-20(2,3)19(27)23-7-4-12-5-8-25(9-6-12)18-16-13(14(21)11-24-18)10-15(28-16)17(22)26/h10-12H,4-9H2,1-3H3,(H2,22,26)(H,23,27).
What are the key properties of 4-bromo-7-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[2,3-c]pyridine-2-carboxamide?
4-bromo-7-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 467.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 90391015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).