1-(2-fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea

C17H21FN4OS — CID 56794664

IUPAC1-(2-fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea
SMILESCc1ccc(NC(=O)NCCc2csc(N3CCCC3)n2)c(F)c1
InChIInChI=1S/C17H21FN4OS/c1-12-4-5-15(14(18)10-12)21-16(23)19-7-6-13-11-24-17(20-13)22-8-2-3-9-22/h4-5,10-11H,2-3,6-9H2,1H3,(H2,19,21,23)
InChIKeyZGWUHODVLNEPLT-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.56
Rot. Bonds5

About 1-(2-fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea

1-(2-fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea (PubChem CID 56794664) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea
PubChem CID56794664
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name1-(2-fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea
SMILESCc1ccc(NC(=O)NCCc2csc(N3CCCC3)n2)c(F)c1
InChIInChI=1S/C17H21FN4OS/c1-12-4-5-15(14(18)10-12)21-16(23)19-7-6-13-11-24-17(20-13)22-8-2-3-9-22/h4-5,10-11H,2-3,6-9H2,1H3,(H2,19,21,23)
InChIKeyZGWUHODVLNEPLT-UHFFFAOYSA-N
XLogP3.56
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea (CID 56794664) is 1-(2-fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea is Cc1ccc(NC(=O)NCCc2csc(N3CCCC3)n2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea?
The InChIKey is ZGWUHODVLNEPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-12-4-5-15(14(18)10-12)21-16(23)19-7-6-13-11-24-17(20-13)22-8-2-3-9-22/h4-5,10-11H,2-3,6-9H2,1H3,(H2,19,21,23).
What are the key properties of 1-(2-fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea?
1-(2-fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea has a molecular weight of 348.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea is sourced from PubChem (CID 56794664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).