N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide

C22H28N4OS — CID 58578112

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1n[nH]c2ccc(CC(=S)CCC3CC3)cc12
InChIInChI=1S/C22H28N4OS/c27-22(23-20-13-26-9-7-16(20)8-10-26)21-18-12-15(4-6-19(18)24-25-21)11-17(28)5-3-14-1-2-14/h4,6,12,14,16,20H,1-3,5,7-11,13H2,(H,23,27)(H,24,25)/t20-/m0/s1
InChIKeyBQPZFUBKYZUILN-FQEVSTJZSA-N
MW396.56 g/mol
LogP3.49
Rot. Bonds7

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide (PubChem CID 58578112) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide
PubChem CID58578112
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1n[nH]c2ccc(CC(=S)CCC3CC3)cc12
InChIInChI=1S/C22H28N4OS/c27-22(23-20-13-26-9-7-16(20)8-10-26)21-18-12-15(4-6-19(18)24-25-21)11-17(28)5-3-14-1-2-14/h4,6,12,14,16,20H,1-3,5,7-11,13H2,(H,23,27)(H,24,25)/t20-/m0/s1
InChIKeyBQPZFUBKYZUILN-FQEVSTJZSA-N
XLogP3.49
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid
CID 159353619
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-hydroxy-1H-indazole-3-carboxamide;hydrobromide
CID 67230292
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxyamino)-1H-indazole-3-carboxamide
CID 91108211
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-1H-indazole-3-carboxamide
CID 66636210
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-1H-indazole-3-carboxamide
CID 11544830
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid
CID 159185497
[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-oxidoazanium
CID 59293315
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1H-indazole-3-carboxamide
CID 67230913
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide
CID 68600959
[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid
CID 67230632
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid
CID 158382484
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 16659708

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide (CID 58578112) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1n[nH]c2ccc(CC(=S)CCC3CC3)cc12.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide?
The InChIKey is BQPZFUBKYZUILN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N4OS/c27-22(23-20-13-26-9-7-16(20)8-10-26)21-18-12-15(4-6-19(18)24-25-21)11-17(28)5-3-14-1-2-14/h4,6,12,14,16,20H,1-3,5,7-11,13H2,(H,23,27)(H,24,25)/t20-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 58578112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).