1-(5-ethyl-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C13H19F3N4OS — CID 136528980

IUPAC1-(5-ethyl-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCCc1cnc(NC(=O)NCC2CCN(CC(F)(F)F)C2)s1
InChIInChI=1S/C13H19F3N4OS/c1-2-10-6-18-12(22-10)19-11(21)17-5-9-3-4-20(7-9)8-13(14,15)16/h6,9H,2-5,7-8H2,1H3,(H2,17,18,19,21)
InChIKeyRIEMQTAAZFNNFE-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.71
Rot. Bonds5

About 1-(5-ethyl-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-(5-ethyl-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 136528980) has the molecular formula C13H19F3N4OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-(5-ethyl-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-ethyl-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID136528980
Molecular FormulaC13H19F3N4OS
Molecular Weight336.38 g/mol
Exact Mass336.12
IUPAC Name1-(5-ethyl-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCCc1cnc(NC(=O)NCC2CCN(CC(F)(F)F)C2)s1
InChIInChI=1S/C13H19F3N4OS/c1-2-10-6-18-12(22-10)19-11(21)17-5-9-3-4-20(7-9)8-13(14,15)16/h6,9H,2-5,7-8H2,1H3,(H2,17,18,19,21)
InChIKeyRIEMQTAAZFNNFE-UHFFFAOYSA-N
XLogP2.71
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(5-ethyl-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 136528980) is 1-(5-ethyl-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(5-ethyl-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(5-ethyl-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is CCc1cnc(NC(=O)NCC2CCN(CC(F)(F)F)C2)s1.
What is the InChIKey of 1-(5-ethyl-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is RIEMQTAAZFNNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4OS/c1-2-10-6-18-12(22-10)19-11(21)17-5-9-3-4-20(7-9)8-13(14,15)16/h6,9H,2-5,7-8H2,1H3,(H2,17,18,19,21).
What are the key properties of 1-(5-ethyl-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-(5-ethyl-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 336.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 136528980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).