N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide

C18H21N3O2S — CID 90792385

IUPACN'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide
SMILESCC(=O)NN(C(=O)c1cc2ccccc2s1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C18H21N3O2S/c1-12(22)19-21(15-11-20-8-6-13(15)7-9-20)18(23)17-10-14-4-2-3-5-16(14)24-17/h2-5,10,13,15H,6-9,11H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeyUGWGJXUOBBKXPK-HNNXBMFYSA-N
MW343.45 g/mol
LogP2.49
Rot. Bonds2

About N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide

N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide (PubChem CID 90792385) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide
PubChem CID90792385
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide
SMILESCC(=O)NN(C(=O)c1cc2ccccc2s1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C18H21N3O2S/c1-12(22)19-21(15-11-20-8-6-13(15)7-9-20)18(23)17-10-14-4-2-3-5-16(14)24-17/h2-5,10,13,15H,6-9,11H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeyUGWGJXUOBBKXPK-HNNXBMFYSA-N
XLogP2.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide 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

(2R)-3-acetyl-N',N'-bis(1-benzothiophene-2-carbonyl)-1,3-thiazolidine-2-carbohydrazide
CID 97292840
2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 154753828
N-piperidin-4-yl-N-propyl-1-benzothiophene-2-carboxamide
CID 61406378
N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 102638117
N-(cyclopropylmethyl)-N-propyl-1-benzothiophene-2-carboxamide
CID 134029193
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 77498341
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid
CID 90717423
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide
CID 134701529
1-benzothiophen-2-yl-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877088
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403286
N-methoxy-N-methyl-1-benzothiophene-2-carboxamide
CID 22891672
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(1-benzothiophen-2-yl)methanone
CID 97369382

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide (CID 90792385) is N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide is CC(=O)NN(C(=O)c1cc2ccccc2s1)[C@H]1CN2CCC1CC2.
What is the InChIKey of N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is UGWGJXUOBBKXPK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12(22)19-21(15-11-20-8-6-13(15)7-9-20)18(23)17-10-14-4-2-3-5-16(14)24-17/h2-5,10,13,15H,6-9,11H2,1H3,(H,19,22)/t15-/m0/s1.
What are the key properties of N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide?
N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 343.45 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 90792385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).