N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide

C21H27N5O2S — CID 22047205

IUPACN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide
SMILESCC1C(NC(=O)c2cc3c(N4CCN(C)C(=O)C4)csc3cn2)C2CCN1CC2
InChIInChI=1S/C21H27N5O2S/c1-13-20(14-3-5-25(13)6-4-14)23-21(28)16-9-15-17(12-29-18(15)10-22-16)26-8-7-24(2)19(27)11-26/h9-10,12-14,20H,3-8,11H2,1-2H3,(H,23,28)
InChIKeyWCDZTOGIYOUCJO-UHFFFAOYSA-N
MW413.55 g/mol
LogP1.79
Rot. Bonds3

About N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide

N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide (PubChem CID 22047205) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide
PubChem CID22047205
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide
SMILESCC1C(NC(=O)c2cc3c(N4CCN(C)C(=O)C4)csc3cn2)C2CCN1CC2
InChIInChI=1S/C21H27N5O2S/c1-13-20(14-3-5-25(13)6-4-14)23-21(28)16-9-15-17(12-29-18(15)10-22-16)26-8-7-24(2)19(27)11-26/h9-10,12-14,20H,3-8,11H2,1-2H3,(H,23,28)
InChIKeyWCDZTOGIYOUCJO-UHFFFAOYSA-N
XLogP1.79
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide
CID 21034420
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(triazol-1-yl)thieno[2,3-c]pyridine-5-carboxamide
CID 22047576
3-ethenyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-c]pyridine-5-carboxamide
CID 22047221
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide
CID 21034438
2-cyano-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[3,2-c]pyridine-6-carboxamide
CID 22047026
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-(2-oxopiperidin-1-yl)thieno[3,2-c]pyridine-6-carboxamide
CID 22047289
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-piperidin-1-ylthieno[3,2-c]pyridine-6-carboxamide
CID 22047559
3-ethyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]furo[2,3-c]pyridine-5-carboxamide
CID 10267724
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)furo[2,3-c]pyridine-5-carboxamide
CID 22047260
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide
CID 142665738
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-methylsulfanylfuro[2,3-c]pyridine-5-carboxamide
CID 22047003
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-piperazin-1-ylthieno[3,2-c]pyridine-6-carboxamide
CID 22047204

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide?
The IUPAC name of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide (CID 22047205) is N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide.
What is the SMILES notation for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide?
The canonical SMILES for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide is CC1C(NC(=O)c2cc3c(N4CCN(C)C(=O)C4)csc3cn2)C2CCN1CC2.
What is the InChIKey of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide?
The InChIKey is WCDZTOGIYOUCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-13-20(14-3-5-25(13)6-4-14)23-21(28)16-9-15-17(12-29-18(15)10-22-16)26-8-7-24(2)19(27)11-26/h9-10,12-14,20H,3-8,11H2,1-2H3,(H,23,28).
What are the key properties of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide?
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 22047205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).