(3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide

C30H29ClN2OS — CID 2394969

IUPAC(3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide
SMILESS=C(Nc1ccccc1Cl)C1=C(N2CCCCC2)/C(=C\c2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C30H29ClN2OS/c31-27-14-5-6-15-28(27)32-30(35)26-17-16-23(29(26)33-18-7-2-8-19-33)20-22-10-9-13-25(21-22)34-24-11-3-1-4-12-24/h1,3-6,9-15,20-21H,2,7-8,16-19H2,(H,32,35)/b23-20-
InChIKeyQWBPSVKOEFHCGN-ATJXCDBQSA-N
MW501.10 g/mol
LogP8.49
Rot. Bonds6

About (3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide

(3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide (PubChem CID 2394969) has the molecular formula C30H29ClN2OS and a molecular weight of 501.10 g/mol. Its IUPAC name is (3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide.

Molecular Properties

Compound Name(3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide
PubChem CID2394969
Molecular FormulaC30H29ClN2OS
Molecular Weight501.10 g/mol
Exact Mass500.17
IUPAC Name(3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide
SMILESS=C(Nc1ccccc1Cl)C1=C(N2CCCCC2)/C(=C\c2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C30H29ClN2OS/c31-27-14-5-6-15-28(27)32-30(35)26-17-16-23(29(26)33-18-7-2-8-19-33)20-22-10-9-13-25(21-22)34-24-11-3-1-4-12-24/h1,3-6,9-15,20-21H,2,7-8,16-19H2,(H,32,35)/b23-20-
InChIKeyQWBPSVKOEFHCGN-ATJXCDBQSA-N
XLogP8.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.10
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide
CID 2308211
N-methyl-2-oxo-3-[(3-phenoxyphenyl)methylidene]pyrrolidine-1-carboxamide
CID 67697609
(E)-3-(3-methoxyphenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 7550935
N-(2-chlorophenyl)-2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126267213
N-[4-(azepan-1-yl)phenyl]-3-phenoxybenzamide
CID 7582084
(5E)-5-[(2-chloro-4-phenoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 51065871
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3E)-3-[(3-phenoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6536360
(5E)-3-(2-chlorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
CID 5470252
N-(2-chlorophenyl)-N'-[(3-ethoxyphenyl)methylideneamino]butanediamide
CID 4022136
N'-benzyl-N-(2-chlorophenyl)pyrrolidine-1-carboximidamide
CID 101489117
5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91901882
1-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)-2-morpholin-4-ylethane-1,2-dione
CID 3458596

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide?
The IUPAC name of (3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide (CID 2394969) is (3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide.
What is the SMILES notation for (3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide?
The canonical SMILES for (3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide is S=C(Nc1ccccc1Cl)C1=C(N2CCCCC2)/C(=C\c2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of (3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide?
The InChIKey is QWBPSVKOEFHCGN-ATJXCDBQSA-N. The full InChI is InChI=1S/C30H29ClN2OS/c31-27-14-5-6-15-28(27)32-30(35)26-17-16-23(29(26)33-18-7-2-8-19-33)20-22-10-9-13-25(21-22)34-24-11-3-1-4-12-24/h1,3-6,9-15,20-21H,2,7-8,16-19H2,(H,32,35)/b23-20-.
What are the key properties of (3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide?
(3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide has a molecular weight of 501.10 g/mol, XLogP of 8.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide is sourced from PubChem (CID 2394969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).