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

C16H20FN3O4S2 — CID 11188812

IUPAC1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(F)c2)s1
InChIInChI=1S/C16H20FN3O4S2/c1-10-14(11-5-6-13(12(17)9-11)26(3,22)23)25-16(19-10)20-15(21)18-7-4-8-24-2/h5-6,9H,4,7-8H2,1-3H3,(H2,18,19,20,21)
InChIKeyYUGVAOOTVWYXME-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.82
Rot. Bonds7

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

1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea (PubChem CID 11188812) has the molecular formula C16H20FN3O4S2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea
PubChem CID11188812
Molecular FormulaC16H20FN3O4S2
Molecular Weight401.49 g/mol
Exact Mass401.09
IUPAC Name1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(F)c2)s1
InChIInChI=1S/C16H20FN3O4S2/c1-10-14(11-5-6-13(12(17)9-11)26(3,22)23)25-16(19-10)20-15(21)18-7-4-8-24-2/h5-6,9H,4,7-8H2,1-3H3,(H2,18,19,20,21)
InChIKeyYUGVAOOTVWYXME-UHFFFAOYSA-N
XLogP2.82
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea?
The IUPAC name of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea (CID 11188812) is 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea is COCCCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(F)c2)s1.
What is the InChIKey of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea?
The InChIKey is YUGVAOOTVWYXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O4S2/c1-10-14(11-5-6-13(12(17)9-11)26(3,22)23)25-16(19-10)20-15(21)18-7-4-8-24-2/h5-6,9H,4,7-8H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea?
1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea has a molecular weight of 401.49 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea is sourced from PubChem (CID 11188812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).