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

C19H34N2O2S — CID 42745349

IUPACN-hexyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCNC(=O)C1CSC(CC(C)C)N1C(=O)C=C(C)C
InChIInChI=1S/C19H34N2O2S/c1-6-7-8-9-10-20-19(23)16-13-24-18(12-15(4)5)21(16)17(22)11-14(2)3/h11,15-16,18H,6-10,12-13H2,1-5H3,(H,20,23)
InChIKeyQMHSTOWZDKLMEC-UHFFFAOYSA-N
MW354.56 g/mol
LogP3.97
Rot. Bonds9

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

N-hexyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 42745349) has the molecular formula C19H34N2O2S and a molecular weight of 354.56 g/mol. Its IUPAC name is N-hexyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-hexyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
PubChem CID42745349
Molecular FormulaC19H34N2O2S
Molecular Weight354.56 g/mol
Exact Mass354.23
IUPAC NameN-hexyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCNC(=O)C1CSC(CC(C)C)N1C(=O)C=C(C)C
InChIInChI=1S/C19H34N2O2S/c1-6-7-8-9-10-20-19(23)16-13-24-18(12-15(4)5)21(16)17(22)11-14(2)3/h11,15-16,18H,6-10,12-13H2,1-5H3,(H,20,23)
InChIKeyQMHSTOWZDKLMEC-UHFFFAOYSA-N
XLogP3.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 53.97
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 N-hexyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-hexyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide (CID 42745349) is N-hexyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-hexyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-hexyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide is CCCCCCNC(=O)C1CSC(CC(C)C)N1C(=O)C=C(C)C.
What is the InChIKey of N-hexyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is QMHSTOWZDKLMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O2S/c1-6-7-8-9-10-20-19(23)16-13-24-18(12-15(4)5)21(16)17(22)11-14(2)3/h11,15-16,18H,6-10,12-13H2,1-5H3,(H,20,23).
What are the key properties of N-hexyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
N-hexyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 354.56 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 42745349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).