4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide

C17H19IN2OS — CID 43006512

IUPAC4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
SMILESO=C(NCC(c1cccs1)N1CCCC1)c1ccc(I)cc1
InChIInChI=1S/C17H19IN2OS/c18-14-7-5-13(6-8-14)17(21)19-12-15(16-4-3-11-22-16)20-9-1-2-10-20/h3-8,11,15H,1-2,9-10,12H2,(H,19,21)
InChIKeyHKHMZDBLTNHVEN-UHFFFAOYSA-N
MW426.32 g/mol
LogP3.92
Rot. Bonds5

About 4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide

4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide (PubChem CID 43006512) has the molecular formula C17H19IN2OS and a molecular weight of 426.32 g/mol. Its IUPAC name is 4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
PubChem CID43006512
Molecular FormulaC17H19IN2OS
Molecular Weight426.32 g/mol
Exact Mass426.03
IUPAC Name4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
SMILESO=C(NCC(c1cccs1)N1CCCC1)c1ccc(I)cc1
InChIInChI=1S/C17H19IN2OS/c18-14-7-5-13(6-8-14)17(21)19-12-15(16-4-3-11-22-16)20-9-1-2-10-20/h3-8,11,15H,1-2,9-10,12H2,(H,19,21)
InChIKeyHKHMZDBLTNHVEN-UHFFFAOYSA-N
XLogP3.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012026
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-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-fluorobenzamide;hydrochloride
CID 52984653
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride
CID 52984491
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride
CID 52984647
1-oxido-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridin-1-ium-4-carboxamide
CID 51179567
4-(difluoromethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 46522609
N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-4-propan-2-yloxybenzamide
CID 17012146
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide
CID 17012429

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
The IUPAC name of 4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide (CID 43006512) is 4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide.
What is the SMILES notation for 4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
The canonical SMILES for 4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide is O=C(NCC(c1cccs1)N1CCCC1)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
The InChIKey is HKHMZDBLTNHVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN2OS/c18-14-7-5-13(6-8-14)17(21)19-12-15(16-4-3-11-22-16)20-9-1-2-10-20/h3-8,11,15H,1-2,9-10,12H2,(H,19,21).
What are the key properties of 4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide has a molecular weight of 426.32 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 43006512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).