4-ethoxy-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine

C12H19F3N4OS — CID 103364107

IUPAC4-ethoxy-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine
SMILESCCOc1c(N)nsc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H19F3N4OS/c1-2-20-9-10(16)18-21-11(9)17-5-8-3-4-19(6-8)7-12(13,14)15/h8,17H,2-7H2,1H3,(H2,16,18)
InChIKeyVSTZHOAGGCXOIC-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.42
Rot. Bonds6

About 4-ethoxy-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine

4-ethoxy-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine (PubChem CID 103364107) has the molecular formula C12H19F3N4OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-ethoxy-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-ethoxy-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine
PubChem CID103364107
Molecular FormulaC12H19F3N4OS
Molecular Weight324.37 g/mol
Exact Mass324.12
IUPAC Name4-ethoxy-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine
SMILESCCOc1c(N)nsc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H19F3N4OS/c1-2-20-9-10(16)18-21-11(9)17-5-8-3-4-19(6-8)7-12(13,14)15/h8,17H,2-7H2,1H3,(H2,16,18)
InChIKeyVSTZHOAGGCXOIC-UHFFFAOYSA-N
XLogP2.42
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-ethoxy-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine (CID 103364107) is 4-ethoxy-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-ethoxy-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-ethoxy-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine is CCOc1c(N)nsc1NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 4-ethoxy-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine?
The InChIKey is VSTZHOAGGCXOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4OS/c1-2-20-9-10(16)18-21-11(9)17-5-8-3-4-19(6-8)7-12(13,14)15/h8,17H,2-7H2,1H3,(H2,16,18).
What are the key properties of 4-ethoxy-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine?
4-ethoxy-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine has a molecular weight of 324.37 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103364107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).