N-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide

C22H26N2OS — CID 67906498

IUPACN-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccccc1Sc1ccc([C@H]2CCC[C@@H]3CCCN32)cc1
InChIInChI=1S/C22H26N2OS/c1-16(25)23-20-8-2-3-10-22(20)26-19-13-11-17(12-14-19)21-9-4-6-18-7-5-15-24(18)21/h2-3,8,10-14,18,21H,4-7,9,15H2,1H3,(H,23,25)/t18-,21-/m1/s1
InChIKeyCHZLYZYILFXOQR-WIYYLYMNSA-N
MW366.53 g/mol
LogP5.49
Rot. Bonds4

About N-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide

N-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide (PubChem CID 67906498) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is N-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide
PubChem CID67906498
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC NameN-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccccc1Sc1ccc([C@H]2CCC[C@@H]3CCCN32)cc1
InChIInChI=1S/C22H26N2OS/c1-16(25)23-20-8-2-3-10-22(20)26-19-13-11-17(12-14-19)21-9-4-6-18-7-5-15-24(18)21/h2-3,8,10-14,18,21H,4-7,9,15H2,1H3,(H,23,25)/t18-,21-/m1/s1
InChIKeyCHZLYZYILFXOQR-WIYYLYMNSA-N
XLogP5.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-fluorophenyl)sulfanylphenyl]acetamide
CID 58015270
(5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036144
N-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylacetamide
CID 4879989
N-[[6-[(2R)-1-cyclohexylpyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
CID 124964524
1-phenyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide
CID 17152506
tert-butyl N-(2-phenylsulfanylphenyl)carbamate
CID 12668805
1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]piperidine-2-carboxamide
CID 17417342
2-(4-ethoxypiperidin-1-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 55988345
(2R)-N-(2-ethylsulfanylphenyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 94156095
N-(2-acetylphenyl)-2-[(2R)-2-phenylpyrrolidin-1-yl]acetamide
CID 41456108
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359156
N-(2-phenylsulfanylphenyl)oxolane-2-carboxamide
CID 2973789

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide (CID 67906498) is N-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccccc1Sc1ccc([C@H]2CCC[C@@H]3CCCN32)cc1.
What is the InChIKey of N-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide?
The InChIKey is CHZLYZYILFXOQR-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-16(25)23-20-8-2-3-10-22(20)26-19-13-11-17(12-14-19)21-9-4-6-18-7-5-15-24(18)21/h2-3,8,10-14,18,21H,4-7,9,15H2,1H3,(H,23,25)/t18-,21-/m1/s1.
What are the key properties of N-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide?
N-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide has a molecular weight of 366.53 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 67906498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).