2-(2-amino-5-thiophen-3-ylphenyl)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-iminoacetamide

C19H22N4OS — CID 142878764

IUPAC2-(2-amino-5-thiophen-3-ylphenyl)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-iminoacetamide
SMILES[H]/N=C(/C(=O)N[C@@H]1CN2CCC1CC2)c1cc(-c2ccsc2)ccc1N
InChIInChI=1S/C19H22N4OS/c20-16-2-1-13(14-5-8-25-11-14)9-15(16)18(21)19(24)22-17-10-23-6-3-12(17)4-7-23/h1-2,5,8-9,11-12,17,21H,3-4,6-7,10,20H2,(H,22,24)/b21-18+/t17-/m1/s1
InChIKeyZVAHORXNQKDMET-STIUTOJCSA-N
MW354.48 g/mol
LogP2.58
Rot. Bonds4

About 2-(2-amino-5-thiophen-3-ylphenyl)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-iminoacetamide

2-(2-amino-5-thiophen-3-ylphenyl)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-iminoacetamide (PubChem CID 142878764) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-3-ylphenyl)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-iminoacetamide.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-3-ylphenyl)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-iminoacetamide
PubChem CID142878764
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name2-(2-amino-5-thiophen-3-ylphenyl)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-iminoacetamide
SMILES[H]/N=C(/C(=O)N[C@@H]1CN2CCC1CC2)c1cc(-c2ccsc2)ccc1N
InChIInChI=1S/C19H22N4OS/c20-16-2-1-13(14-5-8-25-11-14)9-15(16)18(21)19(24)22-17-10-23-6-3-12(17)4-7-23/h1-2,5,8-9,11-12,17,21H,3-4,6-7,10,20H2,(H,22,24)/b21-18+/t17-/m1/s1
InChIKeyZVAHORXNQKDMET-STIUTOJCSA-N
XLogP2.58
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-5-thiophen-3-ylphenyl)-1-imino-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propane-2-thione
CID 58357362
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 61307614
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-4-thiophen-3-ylpyrazole-1-carboxamide
CID 21083426
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide
CID 58932943
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-5-phenylbenzamide
CID 11415960
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
CID 23529193
4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one
CID 136599616
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylbenzamide
CID 16793700
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-3-yl-1H-indazol-3-yl)ethanone
CID 58416546
4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide
CID 91592044
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxyphenyl)-1,3-thiazole-2-carboxamide
CID 18181916

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-3-ylphenyl)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-iminoacetamide?
The IUPAC name of 2-(2-amino-5-thiophen-3-ylphenyl)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-iminoacetamide (CID 142878764) is 2-(2-amino-5-thiophen-3-ylphenyl)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-iminoacetamide.
What is the SMILES notation for 2-(2-amino-5-thiophen-3-ylphenyl)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-iminoacetamide?
The canonical SMILES for 2-(2-amino-5-thiophen-3-ylphenyl)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-iminoacetamide is [H]/N=C(/C(=O)N[C@@H]1CN2CCC1CC2)c1cc(-c2ccsc2)ccc1N.
What is the InChIKey of 2-(2-amino-5-thiophen-3-ylphenyl)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-iminoacetamide?
The InChIKey is ZVAHORXNQKDMET-STIUTOJCSA-N. The full InChI is InChI=1S/C19H22N4OS/c20-16-2-1-13(14-5-8-25-11-14)9-15(16)18(21)19(24)22-17-10-23-6-3-12(17)4-7-23/h1-2,5,8-9,11-12,17,21H,3-4,6-7,10,20H2,(H,22,24)/b21-18+/t17-/m1/s1.
What are the key properties of 2-(2-amino-5-thiophen-3-ylphenyl)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-iminoacetamide?
2-(2-amino-5-thiophen-3-ylphenyl)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-iminoacetamide has a molecular weight of 354.48 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-thiophen-3-ylphenyl)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-iminoacetamide is sourced from PubChem (CID 142878764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).