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

C16H28N2O2S — CID 42745344

IUPAC3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide
SMILESCC(C)=CC(=O)N1C(CC(C)C)SCC1C(=O)NC(C)C
InChIInChI=1S/C16H28N2O2S/c1-10(2)7-14(19)18-13(16(20)17-12(5)6)9-21-15(18)8-11(3)4/h7,11-13,15H,8-9H2,1-6H3,(H,17,20)
InChIKeyANFNTXLHWCFLBB-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.79
Rot. Bonds5

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

3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide (PubChem CID 42745344) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide
PubChem CID42745344
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide
SMILESCC(C)=CC(=O)N1C(CC(C)C)SCC1C(=O)NC(C)C
InChIInChI=1S/C16H28N2O2S/c1-10(2)7-14(19)18-13(16(20)17-12(5)6)9-21-15(18)8-11(3)4/h7,11-13,15H,8-9H2,1-6H3,(H,17,20)
InChIKeyANFNTXLHWCFLBB-UHFFFAOYSA-N
XLogP2.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.79
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)-2-(2-methylpropyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide (CID 42745344) is 3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide is CC(C)=CC(=O)N1C(CC(C)C)SCC1C(=O)NC(C)C.
What is the InChIKey of 3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide?
The InChIKey is ANFNTXLHWCFLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-10(2)7-14(19)18-13(16(20)17-12(5)6)9-21-15(18)8-11(3)4/h7,11-13,15H,8-9H2,1-6H3,(H,17,20).
What are the key properties of 3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide?
3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide has a molecular weight of 312.48 g/mol, XLogP of 2.79, 5 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)-2-(2-methylpropyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 42745344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).