N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide

C16H19ClN2OS2 — CID 70125318

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)C1(Cl)CC=C(c2cccs2)S1
InChIInChI=1S/C16H19ClN2OS2/c17-16(6-3-14(22-16)13-2-1-9-21-13)15(20)18-12-10-19-7-4-11(12)5-8-19/h1-3,9,11-12H,4-8,10H2,(H,18,20)/t12-,16?/m0/s1
InChIKeyBXBOQNXEHYHIAO-HKALDPMFSA-N
MW354.93 g/mol
LogP3.37
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide (PubChem CID 70125318) has the molecular formula C16H19ClN2OS2 and a molecular weight of 354.93 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide
PubChem CID70125318
Molecular FormulaC16H19ClN2OS2
Molecular Weight354.93 g/mol
Exact Mass354.06
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)C1(Cl)CC=C(c2cccs2)S1
InChIInChI=1S/C16H19ClN2OS2/c17-16(6-3-14(22-16)13-2-1-9-21-13)15(20)18-12-10-19-7-4-11(12)5-8-19/h1-3,9,11-12H,4-8,10H2,(H,18,20)/t12-,16?/m0/s1
InChIKeyBXBOQNXEHYHIAO-HKALDPMFSA-N
XLogP3.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.93
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide
CID 10020681
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide
CID 11725334
thiophen-2-yl N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
CID 69351700
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[2,3-b]pyridine-6-carboxamide
CID 58651148
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-yl-1,2-benzothiazole-3-carboxamide;formic acid
CID 11742591
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenylthiophene-2-(11C)carboxamide
CID 10041150
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4012468
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfinylthiophene-2-carboxamide
CID 10178786
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-chloro-1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 18180343
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide (CID 70125318) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide is O=C(N[C@H]1CN2CCC1CC2)C1(Cl)CC=C(c2cccs2)S1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide?
The InChIKey is BXBOQNXEHYHIAO-HKALDPMFSA-N. The full InChI is InChI=1S/C16H19ClN2OS2/c17-16(6-3-14(22-16)13-2-1-9-21-13)15(20)18-12-10-19-7-4-11(12)5-8-19/h1-3,9,11-12H,4-8,10H2,(H,18,20)/t12-,16?/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide has a molecular weight of 354.93 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 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]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide is sourced from PubChem (CID 70125318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).