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

C22H28N4OS — CID 161158312

IUPACN-[4-(8-butanethioyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCCC(=S)N1C2CCC1CC(c1cc(NC(=O)C3CC3)nc3[nH]ccc13)C2
InChIInChI=1S/C22H28N4OS/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/h8-9,12-16H,2-7,10-11H2,1H3,(H2,23,24,25,27)
InChIKeyUPOYPIZCMCVRID-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.75
Rot. Bonds5

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

N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 161158312) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-(8-butanethioyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID161158312
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC NameN-[4-(8-butanethioyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCCC(=S)N1C2CCC1CC(c1cc(NC(=O)C3CC3)nc3[nH]ccc13)C2
InChIInChI=1S/C22H28N4OS/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/h8-9,12-16H,2-7,10-11H2,1H3,(H2,23,24,25,27)
InChIKeyUPOYPIZCMCVRID-UHFFFAOYSA-N
XLogP4.75
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(8-butanethioyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 158315670
N-cyclopropyl-N-[4-(8-pentanoyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633331
N-[4-[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560810
N-[4-[(3R)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 142752270
N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561553
N-[4-[1-(1-butylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561207
[(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate
CID 150611057
N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560804
N-[4-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560723
[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate
CID 175058505
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CID 138561871

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 161158312) is N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]octan-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]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is CCCC(=S)N1C2CCC1CC(c1cc(NC(=O)C3CC3)nc3[nH]ccc13)C2.
What is the InChIKey of N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is UPOYPIZCMCVRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/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/h8-9,12-16H,2-7,10-11H2,1H3,(H2,23,24,25,27).
What are the key properties of N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 396.56 g/mol, XLogP of 4.75, 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]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 161158312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).