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

C20H25N5O2S — CID 21034420

IUPACN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2cc3c(N4CCNCC4=O)csc3cn2)C2CCN1CC2
InChIInChI=1S/C20H25N5O2S/c1-12-19(13-2-5-24(12)6-3-13)23-20(27)15-8-14-16(11-28-17(14)9-22-15)25-7-4-21-10-18(25)26/h8-9,11-13,19,21H,2-7,10H2,1H3,(H,23,27)/t12-,19-/m0/s1
InChIKeyXKNFSWXDAOPAQS-BUXKBTBVSA-N
MW399.52 g/mol
LogP1.45
Rot. Bonds3

About 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

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 (PubChem CID 21034420) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide
PubChem CID21034420
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2cc3c(N4CCNCC4=O)csc3cn2)C2CCN1CC2
InChIInChI=1S/C20H25N5O2S/c1-12-19(13-2-5-24(12)6-3-13)23-20(27)15-8-14-16(11-28-17(14)9-22-15)25-7-4-21-10-18(25)26/h8-9,11-13,19,21H,2-7,10H2,1H3,(H,23,27)/t12-,19-/m0/s1
InChIKeyXKNFSWXDAOPAQS-BUXKBTBVSA-N
XLogP1.45
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@H](NC(=O)c2cc3c(N4CCNCC4=O)csc3cn2)C2CCN1CC2.
What is the InChIKey of 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?
The InChIKey is XKNFSWXDAOPAQS-BUXKBTBVSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-12-19(13-2-5-24(12)6-3-13)23-20(27)15-8-14-16(11-28-17(14)9-22-15)25-7-4-21-10-18(25)26/h8-9,11-13,19,21H,2-7,10H2,1H3,(H,23,27)/t12-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 399.52 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21034420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).