propyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate

C22H32N2O3S — CID 7236951

IUPACpropyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
SMILESCCCOC(=O)[C@@H]1CS[C@@H](C2CCCCC2)N1C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C22H32N2O3S/c1-4-12-27-21(25)19-14-28-20(17-8-6-5-7-9-17)24(19)22(26)23-18-11-10-15(2)16(3)13-18/h10-11,13,17,19-20H,4-9,12,14H2,1-3H3,(H,23,26)/t19-,20-/m0/s1
InChIKeyMUEHSHXLCOXBLD-PMACEKPBSA-N
MW404.58 g/mol
LogP5.11
Rot. Bonds5

About propyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate

propyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 7236951) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is propyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namepropyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
PubChem CID7236951
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Namepropyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
SMILESCCCOC(=O)[C@@H]1CS[C@@H](C2CCCCC2)N1C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C22H32N2O3S/c1-4-12-27-21(25)19-14-28-20(17-8-6-5-7-9-17)24(19)22(26)23-18-11-10-15(2)16(3)13-18/h10-11,13,17,19-20H,4-9,12,14H2,1-3H3,(H,23,26)/t19-,20-/m0/s1
InChIKeyMUEHSHXLCOXBLD-PMACEKPBSA-N
XLogP5.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate with MolForge

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Related Compounds

propyl (2S,4S)-2-cyclohexyl-3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 7249234
propyl (2R,4S)-2-cyclohexyl-3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 7249232
propyl (2R,4R)-2-cyclohexyl-3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 7249231
butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate
CID 42729805
propyl 2-(naphthalen-2-ylcarbamoyl)-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 59073527
3-N-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)-4-N-propan-2-yl-1,3-thiazolidine-3,4-dicarboxamide
CID 6623830
propyl 3-(cyclohexanecarbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 3401669
propyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate
CID 42729528
butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 7301832
butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 5154107
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
propyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7482063

Frequently Asked Questions

What is the IUPAC name of propyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of propyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate (CID 7236951) is propyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for propyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for propyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate is CCCOC(=O)[C@@H]1CS[C@@H](C2CCCCC2)N1C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of propyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is MUEHSHXLCOXBLD-PMACEKPBSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-4-12-27-21(25)19-14-28-20(17-8-6-5-7-9-17)24(19)22(26)23-18-11-10-15(2)16(3)13-18/h10-11,13,17,19-20H,4-9,12,14H2,1-3H3,(H,23,26)/t19-,20-/m0/s1.
What are the key properties of propyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate?
propyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 404.58 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S,4R)-2-cyclohexyl-3-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 7236951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).