N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide

C18H22N4O2S — CID 172986379

IUPACN-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide
SMILESN/C(=N\O)c1ccc2cc(C(=O)NC[C@H]3CN4CCC3CC4)sc2c1
InChIInChI=1S/C18H22N4O2S/c19-17(21-24)13-2-1-12-7-16(25-15(12)8-13)18(23)20-9-14-10-22-5-3-11(14)4-6-22/h1-2,7-8,11,14,24H,3-6,9-10H2,(H2,19,21)(H,20,23)/t14-/m0/s1
InChIKeyWDIUHKMWTFVPEK-AWEZNQCLSA-N
MW358.47 g/mol
LogP2.07
Rot. Bonds4

About N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide

N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide (PubChem CID 172986379) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide
PubChem CID172986379
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide
SMILESN/C(=N\O)c1ccc2cc(C(=O)NC[C@H]3CN4CCC3CC4)sc2c1
InChIInChI=1S/C18H22N4O2S/c19-17(21-24)13-2-1-12-7-16(25-15(12)8-13)18(23)20-9-14-10-22-5-3-11(14)4-6-22/h1-2,7-8,11,14,24H,3-6,9-10H2,(H2,19,21)(H,20,23)/t14-/m0/s1
InChIKeyWDIUHKMWTFVPEK-AWEZNQCLSA-N
XLogP2.07
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide
CID 163984808
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43156107
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-chloro-1-benzothiophene-2-carboxamide
CID 75465352
3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 69106564
N-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 164889315
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 86606708
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide
CID 77017130
2-[5-[[(6-carbamimidoyl-1-benzothiophene-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 139679323
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone
CID 58485497
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 77498341
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
CID 67042242
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 10125921

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide (CID 172986379) is N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide is N/C(=N\O)c1ccc2cc(C(=O)NC[C@H]3CN4CCC3CC4)sc2c1.
What is the InChIKey of N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WDIUHKMWTFVPEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O2S/c19-17(21-24)13-2-1-12-7-16(25-15(12)8-13)18(23)20-9-14-10-22-5-3-11(14)4-6-22/h1-2,7-8,11,14,24H,3-6,9-10H2,(H2,19,21)(H,20,23)/t14-/m0/s1.
What are the key properties of N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide?
N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide has a molecular weight of 358.47 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 172986379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).