(2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide

C21H25FN2O3S — CID 7419346

IUPAC(2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccoc2)N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O3S/c1-2-3-4-5-11-23-19(25)18-14-28-21(16-10-12-27-13-16)24(18)20(26)15-6-8-17(22)9-7-15/h6-10,12-13,18,21H,2-5,11,14H2,1H3,(H,23,25)/t18-,21-/m0/s1
InChIKeyMIBDODUHDVGCJB-RXVVDRJESA-N
MW404.51 g/mol
LogP4.37
Rot. Bonds8

About (2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide

(2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide (PubChem CID 7419346) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is (2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide
PubChem CID7419346
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name(2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccoc2)N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O3S/c1-2-3-4-5-11-23-19(25)18-14-28-21(16-10-12-27-13-16)24(18)20(26)15-6-8-17(22)9-7-15/h6-10,12-13,18,21H,2-5,11,14H2,1H3,(H,23,25)/t18-,21-/m0/s1
InChIKeyMIBDODUHDVGCJB-RXVVDRJESA-N
XLogP4.37
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-(3-methoxypropyl)-1,3-thiazolidine-4-carboxamide
CID 42745149
(2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 7288637
3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 42745136
(2R,4R)-3-(2-chlorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide
CID 7356695
3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-(3-methylbutan-2-yl)-1,3-thiazolidine-4-carboxamide
CID 42745146
(2R,4S)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 809627
2-(furan-3-yl)-N-(2-methoxyethyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42745217
2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 42744012
3-benzoyl-2-(furan-3-yl)-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42745107
3-acetyl-2-(3-fluorophenyl)-N-hexyl-1,3-thiazolidine-4-carboxamide
CID 4542958
3-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide
CID 42745200
N-(1-benzylpiperidin-4-yl)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide
CID 42745135

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide (CID 7419346) is (2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide is CCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccoc2)N1C(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is MIBDODUHDVGCJB-RXVVDRJESA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-2-3-4-5-11-23-19(25)18-14-28-21(16-10-12-27-13-16)24(18)20(26)15-6-8-17(22)9-7-15/h6-10,12-13,18,21H,2-5,11,14H2,1H3,(H,23,25)/t18-,21-/m0/s1.
What are the key properties of (2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide?
(2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 7419346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).