N-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide

C18H18N2O3S — CID 97304540

IUPACN-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cccnc1)OC[C@H](O)c1ccc2sccc2c1
InChIInChI=1S/C18H18N2O3S/c1-12(20-18(22)15-3-2-7-19-10-15)23-11-16(21)13-4-5-17-14(9-13)6-8-24-17/h2-10,12,16,21H,11H2,1H3,(H,20,22)/t12-,16-/m0/s1
InChIKeyFBUQZIKLHKKQDU-LRDDRELGSA-N
MW342.42 g/mol
LogP3.12
Rot. Bonds6

About N-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide

N-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide (PubChem CID 97304540) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide
PubChem CID97304540
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cccnc1)OC[C@H](O)c1ccc2sccc2c1
InChIInChI=1S/C18H18N2O3S/c1-12(20-18(22)15-3-2-7-19-10-15)23-11-16(21)13-4-5-17-14(9-13)6-8-24-17/h2-10,12,16,21H,11H2,1H3,(H,20,22)/t12-,16-/m0/s1
InChIKeyFBUQZIKLHKKQDU-LRDDRELGSA-N
XLogP3.12
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide
CID 140591732
N-[1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 4126174
N-(1-phenoxypropan-2-yl)pyridine-3-carboxamide
CID 47311353
N-[1-(2,4,6-tribromophenoxy)ethyl]pyridine-3-carboxamide
CID 70416011
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 47178927
N-[(2R)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]pyridine-3-carboxamide
CID 160892074
(2R,3S)-3-hydroxy-2-(pyridine-3-carbonylamino)butanoic acid
CID 843815
N-(propan-2-yloxymethyl)pyridine-3-carboxamide
CID 3794279
N-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]pyridine-3-carboxamide
CID 95935601
methyl (2R)-2-(4-chloro-3-fluorophenyl)-2-(pyridine-3-carbonylamino)acetate
CID 97061708
N-[(2S)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 54216769
N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 39237258

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide (CID 97304540) is N-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cccnc1)OC[C@H](O)c1ccc2sccc2c1.
What is the InChIKey of N-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide?
The InChIKey is FBUQZIKLHKKQDU-LRDDRELGSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12(20-18(22)15-3-2-7-19-10-15)23-11-16(21)13-4-5-17-14(9-13)6-8-24-17/h2-10,12,16,21H,11H2,1H3,(H,20,22)/t12-,16-/m0/s1.
What are the key properties of N-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide?
N-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(2R)-2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 97304540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).