1-(1-ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea

C19H25FN4O3S2 — CID 78874830

IUPAC1-(1-ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
SMILESCCS(=O)(=O)N1CCC(NC(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)CC1
InChIInChI=1S/C19H25FN4O3S2/c1-3-29(26,27)24-8-6-15(7-9-24)22-18(25)23-19-21-12-16(28-19)10-14-5-4-13(2)17(20)11-14/h4-5,11-12,15H,3,6-10H2,1-2H3,(H2,21,22,23,25)
InChIKeyNAHMZBBGVFWAML-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.12
Rot. Bonds6

About 1-(1-ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea

1-(1-ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea (PubChem CID 78874830) has the molecular formula C19H25FN4O3S2 and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-(1-ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(1-ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
PubChem CID78874830
Molecular FormulaC19H25FN4O3S2
Molecular Weight440.57 g/mol
Exact Mass440.14
IUPAC Name1-(1-ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
SMILESCCS(=O)(=O)N1CCC(NC(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)CC1
InChIInChI=1S/C19H25FN4O3S2/c1-3-29(26,27)24-8-6-15(7-9-24)22-18(25)23-19-21-12-16(28-19)10-14-5-4-13(2)17(20)11-14/h4-5,11-12,15H,3,6-10H2,1-2H3,(H2,21,22,23,25)
InChIKeyNAHMZBBGVFWAML-UHFFFAOYSA-N
XLogP3.12
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea (CID 78874830) is 1-(1-ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(1-ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(1-ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea is CCS(=O)(=O)N1CCC(NC(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)CC1.
What is the InChIKey of 1-(1-ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is NAHMZBBGVFWAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S2/c1-3-29(26,27)24-8-6-15(7-9-24)22-18(25)23-19-21-12-16(28-19)10-14-5-4-13(2)17(20)11-14/h4-5,11-12,15H,3,6-10H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 1-(1-ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea?
1-(1-ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 440.57 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 78874830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).