N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide

C20H22N4O3S — CID 51896556

IUPACN-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide
SMILESO=C(N[C@@H]1CCCC[C@H]1N1C(=O)CSC1=O)c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C20H22N4O3S/c25-18-12-28-20(27)24(18)17-4-2-1-3-16(17)22-19(26)15-7-5-14(6-8-15)11-23-10-9-21-13-23/h5-10,13,16-17H,1-4,11-12H2,(H,22,26)/t16-,17-/m1/s1
InChIKeyWLNRMAOQEATURK-IAGOWNOFSA-N
MW398.49 g/mol
LogP2.67
Rot. Bonds5

About N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide

N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide (PubChem CID 51896556) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide
PubChem CID51896556
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide
SMILESO=C(N[C@@H]1CCCC[C@H]1N1C(=O)CSC1=O)c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C20H22N4O3S/c25-18-12-28-20(27)24(18)17-4-2-1-3-16(17)22-19(26)15-7-5-14(6-8-15)11-23-10-9-21-13-23/h5-10,13,16-17H,1-4,11-12H2,(H,22,26)/t16-,17-/m1/s1
InChIKeyWLNRMAOQEATURK-IAGOWNOFSA-N
XLogP2.67
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918576
N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-methylbenzamide
CID 35569340
N-[2-(aminomethyl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide;dihydrochloride
CID 119612316
methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate
CID 51896508
N-(4,4-difluorocyclohexyl)-4-(imidazol-1-ylmethyl)benzamide
CID 119104686
N-[(1S,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-3,5-dimethoxybenzamide
CID 35569327
N-(2-cyclohexylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43922951
4-(imidazol-1-ylmethyl)-N-propan-2-ylbenzamide
CID 43918416
1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea
CID 51896521
N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide
CID 51896525
4-(imidazol-1-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93491347
N-(3,4-dihydro-2H-chromen-4-yl)-4-(imidazol-1-ylmethyl)benzamide
CID 47036571

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide?
The IUPAC name of N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide (CID 51896556) is N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide is O=C(N[C@@H]1CCCC[C@H]1N1C(=O)CSC1=O)c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide?
The InChIKey is WLNRMAOQEATURK-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H22N4O3S/c25-18-12-28-20(27)24(18)17-4-2-1-3-16(17)22-19(26)15-7-5-14(6-8-15)11-23-10-9-21-13-23/h5-10,13,16-17H,1-4,11-12H2,(H,22,26)/t16-,17-/m1/s1.
What are the key properties of N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide?
N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide has a molecular weight of 398.49 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide is sourced from PubChem (CID 51896556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).