[(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone

C22H28N2O2S — CID 57086289

IUPAC[(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
SMILESO=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]1C[C@@H]1c1ccccc1)N1CCSC1
InChIInChI=1S/C22H28N2O2S/c25-21(18-13-17(18)15-6-2-1-3-7-15)24-19-9-5-4-8-16(19)12-20(24)22(26)23-10-11-27-14-23/h1-3,6-7,16-20H,4-5,8-14H2/t16-,17+,18-,19-,20-/m0/s1
InChIKeyNXSXRIHXEQSYEZ-WPVAHCMFSA-N
MW384.55 g/mol
LogP3.48
Rot. Bonds3

About [(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone

[(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone (PubChem CID 57086289) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is [(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone.

Molecular Properties

Compound Name[(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
PubChem CID57086289
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name[(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
SMILESO=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]1C[C@@H]1c1ccccc1)N1CCSC1
InChIInChI=1S/C22H28N2O2S/c25-21(18-13-17(18)15-6-2-1-3-7-15)24-19-9-5-4-8-16(19)12-20(24)22(26)23-10-11-27-14-23/h1-3,6-7,16-20H,4-5,8-14H2/t16-,17+,18-,19-,20-/m0/s1
InChIKeyNXSXRIHXEQSYEZ-WPVAHCMFSA-N
XLogP3.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone with MolForge

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Related Compounds

[(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone
CID 67825568
[(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone
CID 10570798
1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169141
[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone
CID 10547823
1-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354443
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone
CID 120660054
(2-phenylcyclopropyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 5331349
methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 56807396
1-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)piperidine-4-carboxamide
CID 119109669
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
(3-hydroxypiperidin-1-yl)-(2-phenylcyclopropyl)methanone
CID 78971302
[(3R)-3-aminopiperidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 102978507

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
The IUPAC name of [(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone (CID 57086289) is [(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone.
What is the SMILES notation for [(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
The canonical SMILES for [(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone is O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]1C[C@@H]1c1ccccc1)N1CCSC1.
What is the InChIKey of [(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
The InChIKey is NXSXRIHXEQSYEZ-WPVAHCMFSA-N. The full InChI is InChI=1S/C22H28N2O2S/c25-21(18-13-17(18)15-6-2-1-3-7-15)24-19-9-5-4-8-16(19)12-20(24)22(26)23-10-11-27-14-23/h1-3,6-7,16-20H,4-5,8-14H2/t16-,17+,18-,19-,20-/m0/s1.
What are the key properties of [(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
[(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone has a molecular weight of 384.55 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 57086289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).