3-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea

C17H21FN4O3S2 — CID 20829921

IUPAC3-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)Nc1ncc(-c2cccc(F)c2)s1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H21FN4O3S2/c1-21(14-6-8-22(9-7-14)27(2,24)25)17(23)20-16-19-11-15(26-16)12-4-3-5-13(18)10-12/h3-5,10-11,14H,6-9H2,1-2H3,(H,19,20,23)
InChIKeyOMMLGXNUQDHWPE-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.84
Rot. Bonds4

About 3-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea

3-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 20829921) has the molecular formula C17H21FN4O3S2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID20829921
Molecular FormulaC17H21FN4O3S2
Molecular Weight412.51 g/mol
Exact Mass412.10
IUPAC Name3-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)Nc1ncc(-c2cccc(F)c2)s1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H21FN4O3S2/c1-21(14-6-8-22(9-7-14)27(2,24)25)17(23)20-16-19-11-15(26-16)12-4-3-5-13(18)10-12/h3-5,10-11,14H,6-9H2,1-2H3,(H,19,20,23)
InChIKeyOMMLGXNUQDHWPE-UHFFFAOYSA-N
XLogP2.84
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 3-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 20829921) is 3-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 3-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is CN(C(=O)Nc1ncc(-c2cccc(F)c2)s1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is OMMLGXNUQDHWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3S2/c1-21(14-6-8-22(9-7-14)27(2,24)25)17(23)20-16-19-11-15(26-16)12-4-3-5-13(18)10-12/h3-5,10-11,14H,6-9H2,1-2H3,(H,19,20,23).
What are the key properties of 3-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
3-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 412.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 20829921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).