N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

C26H28N4OS — CID 158422389

IUPACN-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)NCCc3ccc(N4CC5CCC(C5)C4)c(C#N)c3)sc2n1
InChIInChI=1S/C26H28N4OS/c1-16-3-7-22-17(2)24(32-26(22)29-16)25(31)28-10-9-18-6-8-23(21(12-18)13-27)30-14-19-4-5-20(11-19)15-30/h3,6-8,12,19-20H,4-5,9-11,14-15H2,1-2H3,(H,28,31)
InChIKeyGHWJRDJFLSWRPH-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.99
Rot. Bonds5

About N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 158422389) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID158422389
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC NameN-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)NCCc3ccc(N4CC5CCC(C5)C4)c(C#N)c3)sc2n1
InChIInChI=1S/C26H28N4OS/c1-16-3-7-22-17(2)24(32-26(22)29-16)25(31)28-10-9-18-6-8-23(21(12-18)13-27)30-14-19-4-5-20(11-19)15-30/h3,6-8,12,19-20H,4-5,9-11,14-15H2,1-2H3,(H,28,31)
InChIKeyGHWJRDJFLSWRPH-UHFFFAOYSA-N
XLogP4.99
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(3-cyanophenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 1508086
4-[4-(acetylamino)phenyl]-3-amino-N-(sec-butyl)-N-(2,4-dimethylphenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide
CID 15989812
N-{3-[ethyl(3-methylphenyl)amino]propyl}-6-methylthieno[2,3-b]quinoline-2-carboxamide
CID 16028871
6-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-b]quinoline-2-carboxamide
CID 16028877
N-(3-{[1,4'-Bipiperidin]-1'-YL}propyl)-6-methylthieno[2,3-B]quinoline-2-carboxamide
CID 20966455
3-amino-6-methyl-N-[2-(3-methyl-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 141734474
3-amino-6-methyl-N-[2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 141734514
3-amino-6-cyclopropyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 141734576
3-amino-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 141734584
3-amino-N-[2-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 146855503
3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 147349893
3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 147367678

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 158422389) is N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(C)c(C(=O)NCCc3ccc(N4CC5CCC(C5)C4)c(C#N)c3)sc2n1.
What is the InChIKey of N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is GHWJRDJFLSWRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-16-3-7-22-17(2)24(32-26(22)29-16)25(31)28-10-9-18-6-8-23(21(12-18)13-27)30-14-19-4-5-20(11-19)15-30/h3,6-8,12,19-20H,4-5,9-11,14-15H2,1-2H3,(H,28,31).
What are the key properties of N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 158422389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).