N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide

C25H31N5OS — CID 164809933

IUPACN-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1c(C(=O)NCCc2ccc(N3C[C@H]4CC[C@@H](C3)N4)cc2)sc2nc(C)c(C)cc12
InChIInChI=1S/C25H31N5OS/c1-15-12-21-22(26-3)23(32-25(21)28-16(15)2)24(31)27-11-10-17-4-8-20(9-5-17)30-13-18-6-7-19(14-30)29-18/h4-5,8-9,12,18-19,26,29H,6-7,10-11,13-14H2,1-3H3,(H,27,31)/t18-,19+
InChIKeyVDIMOLDAZOVDJM-KDURUIRLSA-N
MW449.62 g/mol
LogP3.87
Rot. Bonds6

About N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide

N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 164809933) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID164809933
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC NameN-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1c(C(=O)NCCc2ccc(N3C[C@H]4CC[C@@H](C3)N4)cc2)sc2nc(C)c(C)cc12
InChIInChI=1S/C25H31N5OS/c1-15-12-21-22(26-3)23(32-25(21)28-16(15)2)24(31)27-11-10-17-4-8-20(9-5-17)30-13-18-6-7-19(14-30)29-18/h4-5,8-9,12,18-19,26,29H,6-7,10-11,13-14H2,1-3H3,(H,27,31)/t18-,19+
InChIKeyVDIMOLDAZOVDJM-KDURUIRLSA-N
XLogP3.87
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide
CID 155277588
6-methyl-3-(methylamino)-N-[2-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 168959296
N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 168959020
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
3-amino-N-[2-[4-[(3S)-3-ethylpyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 157264578
N-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 153311012
3-amino-N-[2-[4-[3-(cyclopropylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 153311077
3-amino-6-(methylamino)-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 157222940
4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide
CID 177260563
3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide
CID 155467851
N-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-3-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide
CID 164809932
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
CID 155277619

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide (CID 164809933) is N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide is CNc1c(C(=O)NCCc2ccc(N3C[C@H]4CC[C@@H](C3)N4)cc2)sc2nc(C)c(C)cc12.
What is the InChIKey of N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is VDIMOLDAZOVDJM-KDURUIRLSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-15-12-21-22(26-3)23(32-25(21)28-16(15)2)24(31)27-11-10-17-4-8-20(9-5-17)30-13-18-6-7-19(14-30)29-18/h4-5,8-9,12,18-19,26,29H,6-7,10-11,13-14H2,1-3H3,(H,27,31)/t18-,19+.
What are the key properties of N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 164809933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).