N-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

C23H41N3O4S2 — CID 88729223

IUPACN-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC1CCC(NC2CCCCC2)CC1.CCNC(=O)SCC(C)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C12H23N.C11H18N2O4S2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-12-11(17)19-4-7(2)9(14)13-6-18-5-8(13)10(15)16/h11-13H,1-10H2;7-8H,3-6H2,1-2H3,(H,12,17)(H,15,16)/t;7?,8-/m.0/s1
InChIKeyDPGHKWYKCHDEHX-ZZTIAJOGSA-N
MW487.73 g/mol
LogP4.31
Rot. Bonds7

About N-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

N-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 88729223) has the molecular formula C23H41N3O4S2 and a molecular weight of 487.73 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID88729223
Molecular FormulaC23H41N3O4S2
Molecular Weight487.73 g/mol
Exact Mass487.25
IUPAC NameN-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC1CCC(NC2CCCCC2)CC1.CCNC(=O)SCC(C)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C12H23N.C11H18N2O4S2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-12-11(17)19-4-7(2)9(14)13-6-18-5-8(13)10(15)16/h11-13H,1-10H2;7-8H,3-6H2,1-2H3,(H,12,17)(H,15,16)/t;7?,8-/m.0/s1
InChIKeyDPGHKWYKCHDEHX-ZZTIAJOGSA-N
XLogP4.31
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.73
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12889997
(4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12813314
3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 80542987
3-(2-ethylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 24702600
(4R)-3-[cyclohexyl(ethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61189978
3-(cyclopentylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61188658
3-(2-amino-3-methylpentanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61157451
3-[3-(ethylamino)butanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62837991
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate
CID 14282339
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 14282330
(4R)-3-[cyclobutylmethyl(ethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 107400171
(4R)-3-(2-cyclopentylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61205759

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 88729223) is N-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is C1CCC(NC2CCCCC2)CC1.CCNC(=O)SCC(C)C(=O)N1CSC[C@H]1C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DPGHKWYKCHDEHX-ZZTIAJOGSA-N. The full InChI is InChI=1S/C12H23N.C11H18N2O4S2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-12-11(17)19-4-7(2)9(14)13-6-18-5-8(13)10(15)16/h11-13H,1-10H2;7-8H,3-6H2,1-2H3,(H,12,17)(H,15,16)/t;7?,8-/m.0/s1.
What are the key properties of N-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
N-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 487.73 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 88729223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).