N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

C16H20N2O2S — CID 63797094

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1sccc1C#CCCO
InChIInChI=1S/C16H20N2O2S/c19-9-2-1-3-13-6-10-21-15(13)16(20)17-14-11-18-7-4-12(14)5-8-18/h6,10,12,14,19H,2,4-5,7-9,11H2,(H,17,20)
InChIKeySGJMEDXCETUVQS-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.31
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (PubChem CID 63797094) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
PubChem CID63797094
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1sccc1C#CCCO
InChIInChI=1S/C16H20N2O2S/c19-9-2-1-3-13-6-10-21-15(13)16(20)17-14-11-18-7-4-12(14)5-8-18/h6,10,12,14,19H,2,4-5,7-9,11H2,(H,17,20)
InChIKeySGJMEDXCETUVQS-UHFFFAOYSA-N
XLogP1.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 114505804
3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide
CID 82736064
3-(4-hydroxybut-1-ynyl)-N-(1-methylpiperidin-3-yl)thiophene-2-carboxamide
CID 63796588
N-(3-ethyl-2-methylcyclopentyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 64914249
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79692431
3-(4-hydroxybut-1-ynyl)-N-(3-methylcyclopentyl)thiophene-2-carboxamide
CID 114550678
N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 64741832
N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 79870685
3-(4-hydroxybut-1-ynyl)-N-(6-oxopiperidin-3-yl)thiophene-2-carboxamide
CID 63797868
3-(3-hydroxyprop-1-ynyl)-N-(2-methylcyclopropyl)thiophene-2-carboxamide
CID 63797837
3-(4-hydroxybut-1-ynyl)-N-pyridin-4-ylthiophene-2-carboxamide
CID 63797936
N-(2,3-dimethylcyclopentyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 64921671

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (CID 63797094) is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is O=C(NC1CN2CCC1CC2)c1sccc1C#CCCO.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The InChIKey is SGJMEDXCETUVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c19-9-2-1-3-13-6-10-21-15(13)16(20)17-14-11-18-7-4-12(14)5-8-18/h6,10,12,14,19H,2,4-5,7-9,11H2,(H,17,20).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide has a molecular weight of 304.42 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 63797094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).