N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C22H26N4OS — CID 158315670

IUPACN-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCCC(=S)N1C2C=C(c3cc(NC(=O)C4CC4)nc4[nH]ccc34)CC1CC2
InChIInChI=1S/C22H26N4OS/c1-2-3-20(28)26-15-6-7-16(26)11-14(10-15)18-12-19(25-22(27)13-4-5-13)24-21-17(18)8-9-23-21/h8-10,12-13,15-16H,2-7,11H2,1H3,(H2,23,24,25,27)
InChIKeyGOFPDFIUMFDMEG-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.66
Rot. Bonds5

About N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 158315670) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID158315670
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCCC(=S)N1C2C=C(c3cc(NC(=O)C4CC4)nc4[nH]ccc34)CC1CC2
InChIInChI=1S/C22H26N4OS/c1-2-3-20(28)26-15-6-7-16(26)11-14(10-15)18-12-19(25-22(27)13-4-5-13)24-21-17(18)8-9-23-21/h8-10,12-13,15-16H,2-7,11H2,1H3,(H2,23,24,25,27)
InChIKeyGOFPDFIUMFDMEG-UHFFFAOYSA-N
XLogP4.66
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 161158312
cyclopropanecarboxamide;N-[4-[9-(3-fluoropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 161220367
N-[4-[8-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560919
N-[4-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560717
N-[4-(1-morpholin-4-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561805
N-[4-[1-(2-cyanoethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138565855
N-[4-[1-(1-butylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561207
N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560804
N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561553
N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561019
N-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561871
N-[4-[4-(ethylsulfonylamino)-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopentanecarboxamide
CID 138561457

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 158315670) is N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is CCCC(=S)N1C2C=C(c3cc(NC(=O)C4CC4)nc4[nH]ccc34)CC1CC2.
What is the InChIKey of N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is GOFPDFIUMFDMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-2-3-20(28)26-15-6-7-16(26)11-14(10-15)18-12-19(25-22(27)13-4-5-13)24-21-17(18)8-9-23-21/h8-10,12-13,15-16H,2-7,11H2,1H3,(H2,23,24,25,27).
What are the key properties of N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 394.54 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 158315670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).