2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide

C21H36N2O2S — CID 42745341

IUPAC2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCNC(=O)C1CSC(C2CCCCC2)N1C(=O)C=C(C)C
InChIInChI=1S/C21H36N2O2S/c1-4-5-6-10-13-22-20(25)18-15-26-21(17-11-8-7-9-12-17)23(18)19(24)14-16(2)3/h14,17-18,21H,4-13,15H2,1-3H3,(H,22,25)
InChIKeyABTQOOYEBWNVAG-UHFFFAOYSA-N
MW380.60 g/mol
LogP4.50
Rot. Bonds8

About 2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide

2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 42745341) has the molecular formula C21H36N2O2S and a molecular weight of 380.60 g/mol. Its IUPAC name is 2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID42745341
Molecular FormulaC21H36N2O2S
Molecular Weight380.60 g/mol
Exact Mass380.25
IUPAC Name2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCNC(=O)C1CSC(C2CCCCC2)N1C(=O)C=C(C)C
InChIInChI=1S/C21H36N2O2S/c1-4-5-6-10-13-22-20(25)18-15-26-21(17-11-8-7-9-12-17)23(18)19(24)14-16(2)3/h14,17-18,21H,4-13,15H2,1-3H3,(H,22,25)
InChIKeyABTQOOYEBWNVAG-UHFFFAOYSA-N
XLogP4.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide (CID 42745341) is 2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide is CCCCCCNC(=O)C1CSC(C2CCCCC2)N1C(=O)C=C(C)C.
What is the InChIKey of 2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is ABTQOOYEBWNVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O2S/c1-4-5-6-10-13-22-20(25)18-15-26-21(17-11-8-7-9-12-17)23(18)19(24)14-16(2)3/h14,17-18,21H,4-13,15H2,1-3H3,(H,22,25).
What are the key properties of 2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide?
2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 380.60 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 42745341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).