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

C17H30N2O2S — CID 42745346

IUPACN-tert-butyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)=CC(=O)N1C(CC(C)C)SCC1C(=O)NC(C)(C)C
InChIInChI=1S/C17H30N2O2S/c1-11(2)8-14(20)19-13(16(21)18-17(5,6)7)10-22-15(19)9-12(3)4/h8,12-13,15H,9-10H2,1-7H3,(H,18,21)
InChIKeyNJOFJBNWHRXCNQ-UHFFFAOYSA-N
MW326.51 g/mol
LogP3.18
Rot. Bonds4

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

N-tert-butyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 42745346) has the molecular formula C17H30N2O2S and a molecular weight of 326.51 g/mol. Its IUPAC name is N-tert-butyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
PubChem CID42745346
Molecular FormulaC17H30N2O2S
Molecular Weight326.51 g/mol
Exact Mass326.20
IUPAC NameN-tert-butyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)=CC(=O)N1C(CC(C)C)SCC1C(=O)NC(C)(C)C
InChIInChI=1S/C17H30N2O2S/c1-11(2)8-14(20)19-13(16(21)18-17(5,6)7)10-22-15(19)9-12(3)4/h8,12-13,15H,9-10H2,1-7H3,(H,18,21)
InChIKeyNJOFJBNWHRXCNQ-UHFFFAOYSA-N
XLogP3.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-tert-butyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide (CID 42745346) is N-tert-butyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide is CC(C)=CC(=O)N1C(CC(C)C)SCC1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is NJOFJBNWHRXCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2S/c1-11(2)8-14(20)19-13(16(21)18-17(5,6)7)10-22-15(19)9-12(3)4/h8,12-13,15H,9-10H2,1-7H3,(H,18,21).
What are the key properties of N-tert-butyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
N-tert-butyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 326.51 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 42745346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).