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

C12H17F3N4O2S — CID 136542643

IUPAC1-(5-methoxy-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCOc1cnc(NC(=O)NCC2CCN(CC(F)(F)F)C2)s1
InChIInChI=1S/C12H17F3N4O2S/c1-21-9-5-17-11(22-9)18-10(20)16-4-8-2-3-19(6-8)7-12(13,14)15/h5,8H,2-4,6-7H2,1H3,(H2,16,17,18,20)
InChIKeyZIUBERXODZGPRU-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.16
Rot. Bonds5

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

1-(5-methoxy-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 136542643) has the molecular formula C12H17F3N4O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-(5-methoxy-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-methoxy-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID136542643
Molecular FormulaC12H17F3N4O2S
Molecular Weight338.36 g/mol
Exact Mass338.10
IUPAC Name1-(5-methoxy-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCOc1cnc(NC(=O)NCC2CCN(CC(F)(F)F)C2)s1
InChIInChI=1S/C12H17F3N4O2S/c1-21-9-5-17-11(22-9)18-10(20)16-4-8-2-3-19(6-8)7-12(13,14)15/h5,8H,2-4,6-7H2,1H3,(H2,16,17,18,20)
InChIKeyZIUBERXODZGPRU-UHFFFAOYSA-N
XLogP2.16
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(5-methoxy-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 136542643) is 1-(5-methoxy-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(5-methoxy-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(5-methoxy-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is COc1cnc(NC(=O)NCC2CCN(CC(F)(F)F)C2)s1.
What is the InChIKey of 1-(5-methoxy-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is ZIUBERXODZGPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S/c1-21-9-5-17-11(22-9)18-10(20)16-4-8-2-3-19(6-8)7-12(13,14)15/h5,8H,2-4,6-7H2,1H3,(H2,16,17,18,20).
What are the key properties of 1-(5-methoxy-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-(5-methoxy-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 338.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-1,3-thiazol-2-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 136542643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).