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

C21H27N5OS — CID 138560919

IUPACN-[4-[8-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCNC(=S)N1C2CCC1CC(c1cc(NC(=O)C3CC3)nc3[nH]ccc13)C2
InChIInChI=1S/C21H27N5OS/c1-2-22-21(28)26-14-5-6-15(26)10-13(9-14)17-11-18(25-20(27)12-3-4-12)24-19-16(17)7-8-23-19/h7-8,11-15H,2-6,9-10H2,1H3,(H,22,28)(H2,23,24,25,27)
InChIKeyXGBRMPDUPRICEA-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.52
Rot. Bonds4

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

N-[4-[8-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138560919) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is N-[4-[8-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[8-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138560919
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC NameN-[4-[8-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCNC(=S)N1C2CCC1CC(c1cc(NC(=O)C3CC3)nc3[nH]ccc13)C2
InChIInChI=1S/C21H27N5OS/c1-2-22-21(28)26-14-5-6-15(26)10-13(9-14)17-11-18(25-20(27)12-3-4-12)24-19-16(17)7-8-23-19/h7-8,11-15H,2-6,9-10H2,1H3,(H,22,28)(H2,23,24,25,27)
InChIKeyXGBRMPDUPRICEA-UHFFFAOYSA-N
XLogP3.52
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.52
H-Bond Donors ≤ 53
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-butanethioyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 161158312
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-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 7403625
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-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561553
N-[4-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560723
N-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561871
N-[4-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560717

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[8-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138560919) is N-[4-[8-(ethylcarbamothioyl)-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-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[8-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is CCNC(=S)N1C2CCC1CC(c1cc(NC(=O)C3CC3)nc3[nH]ccc13)C2.
What is the InChIKey of N-[4-[8-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is XGBRMPDUPRICEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-2-22-21(28)26-14-5-6-15(26)10-13(9-14)17-11-18(25-20(27)12-3-4-12)24-19-16(17)7-8-23-19/h7-8,11-15H,2-6,9-10H2,1H3,(H,22,28)(H2,23,24,25,27).
What are the key properties of N-[4-[8-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[8-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 397.55 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138560919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).