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

C17H30N2O2S — CID 42745343

IUPAC3-(3-methylbut-2-enoyl)-N,2-bis(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)=CC(=O)N1C(CC(C)C)SCC1C(=O)NCC(C)C
InChIInChI=1S/C17H30N2O2S/c1-11(2)7-15(20)19-14(17(21)18-9-13(5)6)10-22-16(19)8-12(3)4/h7,12-14,16H,8-10H2,1-6H3,(H,18,21)
InChIKeyCJAFTUQICFNTQI-UHFFFAOYSA-N
MW326.51 g/mol
LogP3.04
Rot. Bonds6

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

3-(3-methylbut-2-enoyl)-N,2-bis(2-methylpropyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 42745343) has the molecular formula C17H30N2O2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 3-(3-methylbut-2-enoyl)-N,2-bis(2-methylpropyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-(3-methylbut-2-enoyl)-N,2-bis(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
PubChem CID42745343
Molecular FormulaC17H30N2O2S
Molecular Weight326.51 g/mol
Exact Mass326.20
IUPAC Name3-(3-methylbut-2-enoyl)-N,2-bis(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)=CC(=O)N1C(CC(C)C)SCC1C(=O)NCC(C)C
InChIInChI=1S/C17H30N2O2S/c1-11(2)7-15(20)19-14(17(21)18-9-13(5)6)10-22-16(19)8-12(3)4/h7,12-14,16H,8-10H2,1-6H3,(H,18,21)
InChIKeyCJAFTUQICFNTQI-UHFFFAOYSA-N
XLogP3.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.04
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 3-(3-methylbut-2-enoyl)-N,2-bis(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-(3-methylbut-2-enoyl)-N,2-bis(2-methylpropyl)-1,3-thiazolidine-4-carboxamide (CID 42745343) is 3-(3-methylbut-2-enoyl)-N,2-bis(2-methylpropyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-(3-methylbut-2-enoyl)-N,2-bis(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-(3-methylbut-2-enoyl)-N,2-bis(2-methylpropyl)-1,3-thiazolidine-4-carboxamide is CC(C)=CC(=O)N1C(CC(C)C)SCC1C(=O)NCC(C)C.
What is the InChIKey of 3-(3-methylbut-2-enoyl)-N,2-bis(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is CJAFTUQICFNTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2S/c1-11(2)7-15(20)19-14(17(21)18-9-13(5)6)10-22-16(19)8-12(3)4/h7,12-14,16H,8-10H2,1-6H3,(H,18,21).
What are the key properties of 3-(3-methylbut-2-enoyl)-N,2-bis(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
3-(3-methylbut-2-enoyl)-N,2-bis(2-methylpropyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 326.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enoyl)-N,2-bis(2-methylpropyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 42745343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).