N-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide

C12H19F3N2O2S — CID 71876683

IUPACN-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)CCNC(=O)C1CSCN1C(=O)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O2S/c1-8(2)3-4-16-11(19)9-6-20-7-17(9)10(18)5-12(13,14)15/h8-9H,3-7H2,1-2H3,(H,16,19)
InChIKeyYTKLZVIKLNXIGJ-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.00
Rot. Bonds5

About N-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide

N-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 71876683) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is N-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID71876683
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC NameN-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)CCNC(=O)C1CSCN1C(=O)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O2S/c1-8(2)3-4-16-11(19)9-6-20-7-17(9)10(18)5-12(13,14)15/h8-9H,3-7H2,1-2H3,(H,16,19)
InChIKeyYTKLZVIKLNXIGJ-UHFFFAOYSA-N
XLogP2.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide (CID 71876683) is N-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide is CC(C)CCNC(=O)C1CSCN1C(=O)CC(F)(F)F.
What is the InChIKey of N-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is YTKLZVIKLNXIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c1-8(2)3-4-16-11(19)9-6-20-7-17(9)10(18)5-12(13,14)15/h8-9H,3-7H2,1-2H3,(H,16,19).
What are the key properties of N-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide?
N-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 312.36 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 71876683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).