1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide

C16H19N3O2S — CID 51179567

IUPAC1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide
SMILESO=C(NCC(c1cccs1)N1CCCC1)c1cc[n+]([O-])cc1
InChIInChI=1S/C16H19N3O2S/c20-16(13-5-9-19(21)10-6-13)17-12-14(15-4-3-11-22-15)18-7-1-2-8-18/h3-6,9-11,14H,1-2,7-8,12H2,(H,17,20)
InChIKeyMYMIRBFDHLUSEY-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.95
Rot. Bonds5

About 1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide

1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide (PubChem CID 51179567) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide
PubChem CID51179567
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide
SMILESO=C(NCC(c1cccs1)N1CCCC1)c1cc[n+]([O-])cc1
InChIInChI=1S/C16H19N3O2S/c20-16(13-5-9-19(21)10-6-13)17-12-14(15-4-3-11-22-15)18-7-1-2-8-18/h3-6,9-11,14H,1-2,7-8,12H2,(H,17,20)
InChIKeyMYMIRBFDHLUSEY-UHFFFAOYSA-N
XLogP1.95
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35042267
4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006512
4-bromo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012026
4-chloro-N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34949920
4-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 42917071
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride
CID 52984491
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-fluorobenzamide;hydrochloride
CID 52984653
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride
CID 52984647
3,5-difluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34979612
N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]furan-3-carboxamide
CID 39987542
4-(difluoromethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 46522609

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide (CID 51179567) is 1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide is O=C(NCC(c1cccs1)N1CCCC1)c1cc[n+]([O-])cc1.
What is the InChIKey of 1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide?
The InChIKey is MYMIRBFDHLUSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-16(13-5-9-19(21)10-6-13)17-12-14(15-4-3-11-22-15)18-7-1-2-8-18/h3-6,9-11,14H,1-2,7-8,12H2,(H,17,20).
What are the key properties of 1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide?
1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 51179567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).