N-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide

C21H26N2O3S — CID 7707000

IUPACN-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1ccccc1C(=O)/C=C1\SCC(=O)N1CC(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C21H26N2O3S/c1-14-7-3-5-9-16(14)18(24)11-21-23(20(26)13-27-21)12-19(25)22-17-10-6-4-8-15(17)2/h3,5,7,9,11,15,17H,4,6,8,10,12-13H2,1-2H3,(H,22,25)/b21-11-/t15-,17-/m1/s1
InChIKeyXFPWVWYWMGRPMY-CZOVQSAWSA-N
MW386.52 g/mol
LogP3.29
Rot. Bonds5

About N-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide

N-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 7707000) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID7707000
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1ccccc1C(=O)/C=C1\SCC(=O)N1CC(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C21H26N2O3S/c1-14-7-3-5-9-16(14)18(24)11-21-23(20(26)13-27-21)12-19(25)22-17-10-6-4-8-15(17)2/h3,5,7,9,11,15,17H,4,6,8,10,12-13H2,1-2H3,(H,22,25)/b21-11-/t15-,17-/m1/s1
InChIKeyXFPWVWYWMGRPMY-CZOVQSAWSA-N
XLogP3.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 7706975
(2Z)-3-[(2-methylphenyl)methyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 7707024
2-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7777606
2-[2-(2-methylbenzoyl)pyrrol-1-yl]-N-(2-methylcyclohexyl)acetamide
CID 20889293
2-methyl-N-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]benzamide
CID 47005564
N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9273025
2-methyl-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 804412
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetamide
CID 98466113
(2Z)-3-[2-(4-methoxyphenoxy)ethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 7707010
N-[(1R,2R)-2-methylcyclohexyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 857351
N-(2-methylcyclohexyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903181
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(2-methylcyclohexyl)acetamide
CID 108794994

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide (CID 7707000) is N-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccccc1C(=O)/C=C1\SCC(=O)N1CC(=O)N[C@@H]1CCCC[C@H]1C.
What is the InChIKey of N-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is XFPWVWYWMGRPMY-CZOVQSAWSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-14-7-3-5-9-16(14)18(24)11-21-23(20(26)13-27-21)12-19(25)22-17-10-6-4-8-15(17)2/h3,5,7,9,11,15,17H,4,6,8,10,12-13H2,1-2H3,(H,22,25)/b21-11-/t15-,17-/m1/s1.
What are the key properties of N-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide?
N-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 386.52 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 7707000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).