N-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

C26H32N4OS — CID 153311012

IUPACN-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)NCCc3ccc(N4CCN(C5CCC5)CC4)cc3)sc2n1
InChIInChI=1S/C26H32N4OS/c1-18-6-11-23-19(2)24(32-26(23)28-18)25(31)27-13-12-20-7-9-22(10-8-20)30-16-14-29(15-17-30)21-4-3-5-21/h6-11,21H,3-5,12-17H2,1-2H3,(H,27,31)
InChIKeyQXNRYMPCGJTVMJ-UHFFFAOYSA-N
MW448.64 g/mol
LogP4.56
Rot. Bonds6

About N-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

N-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 153311012) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is N-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID153311012
Molecular FormulaC26H32N4OS
Molecular Weight448.64 g/mol
Exact Mass448.23
IUPAC NameN-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)NCCc3ccc(N4CCN(C5CCC5)CC4)cc3)sc2n1
InChIInChI=1S/C26H32N4OS/c1-18-6-11-23-19(2)24(32-26(23)28-18)25(31)27-13-12-20-7-9-22(10-8-20)30-16-14-29(15-17-30)21-4-3-5-21/h6-11,21H,3-5,12-17H2,1-2H3,(H,27,31)
InChIKeyQXNRYMPCGJTVMJ-UHFFFAOYSA-N
XLogP4.56
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-[4-[3-(cyclopropylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 153311077
3-amino-N-[2-[4-[(3S)-3-ethylpyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 157264578
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
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
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
3-amino-6-methyl-N-[2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 167148190
3,6-dimethyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 153311108
3-amino-6-(methylamino)-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 157222940
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-6-methyl-N-[2-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 153311036
3-amino-N-[2-[4-(2,9-diazaspiro[4.5]decan-2-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155548649
3-amino-6-ethoxy-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 157222941

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 153311012) is N-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(C)c(C(=O)NCCc3ccc(N4CCN(C5CCC5)CC4)cc3)sc2n1.
What is the InChIKey of N-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is QXNRYMPCGJTVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-18-6-11-23-19(2)24(32-26(23)28-18)25(31)27-13-12-20-7-9-22(10-8-20)30-16-14-29(15-17-30)21-4-3-5-21/h6-11,21H,3-5,12-17H2,1-2H3,(H,27,31).
What are the key properties of N-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
N-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 448.64 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-cyclobutylpiperazin-1-yl)phenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 153311012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).