N-[2-[4-(3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide

C25H30N4OS — CID 155277580

IUPACN-[2-[4-(3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1c(C(=O)NCCc2ccc(C3C4CCC3CNC4)cc2)sc2nc(C)ccc12
InChIInChI=1S/C25H30N4OS/c1-15-3-10-20-22(26-2)23(31-25(20)29-15)24(30)28-12-11-16-4-6-17(7-5-16)21-18-8-9-19(21)14-27-13-18/h3-7,10,18-19,21,26-27H,8-9,11-14H2,1-2H3,(H,28,30)
InChIKeyPRNBSBMHGKSWLR-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.33
Rot. Bonds6

About N-[2-[4-(3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide

N-[2-[4-(3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155277580) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is N-[2-[4-(3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID155277580
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC NameN-[2-[4-(3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1c(C(=O)NCCc2ccc(C3C4CCC3CNC4)cc2)sc2nc(C)ccc12
InChIInChI=1S/C25H30N4OS/c1-15-3-10-20-22(26-2)23(31-25(20)29-15)24(30)28-12-11-16-4-6-17(7-5-16)21-18-8-9-19(21)14-27-13-18/h3-7,10,18-19,21,26-27H,8-9,11-14H2,1-2H3,(H,28,30)
InChIKeyPRNBSBMHGKSWLR-UHFFFAOYSA-N
XLogP4.33
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-(3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide (CID 155277580) is N-[2-[4-(3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-(3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-(3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide is CNc1c(C(=O)NCCc2ccc(C3C4CCC3CNC4)cc2)sc2nc(C)ccc12.
What is the InChIKey of N-[2-[4-(3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is PRNBSBMHGKSWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-15-3-10-20-22(26-2)23(31-25(20)29-15)24(30)28-12-11-16-4-6-17(7-5-16)21-18-8-9-19(21)14-27-13-18/h3-7,10,18-19,21,26-27H,8-9,11-14H2,1-2H3,(H,28,30).
What are the key properties of N-[2-[4-(3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
N-[2-[4-(3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 434.61 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 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-8-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155277580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).