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

C18H20FN5O3S2 — CID 87292217

IUPAC1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[1-(5-methyl-1H-pyrazol-3-yl)ethyl]urea
SMILESCc1cc(C(C)NC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n[nH]1
InChIInChI=1S/C18H20FN5O3S2/c1-9-7-14(24-23-9)10(2)20-17(25)22-18-21-11(3)16(28-18)12-5-6-15(13(19)8-12)29(4,26)27/h5-8,10H,1-4H3,(H,23,24)(H2,20,21,22,25)
InChIKeySZYMDUYUPZQXLN-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.58
Rot. Bonds5

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

1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[1-(5-methyl-1H-pyrazol-3-yl)ethyl]urea (PubChem CID 87292217) has the molecular formula C18H20FN5O3S2 and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[1-(5-methyl-1H-pyrazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[1-(5-methyl-1H-pyrazol-3-yl)ethyl]urea
PubChem CID87292217
Molecular FormulaC18H20FN5O3S2
Molecular Weight437.52 g/mol
Exact Mass437.10
IUPAC Name1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[1-(5-methyl-1H-pyrazol-3-yl)ethyl]urea
SMILESCc1cc(C(C)NC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n[nH]1
InChIInChI=1S/C18H20FN5O3S2/c1-9-7-14(24-23-9)10(2)20-17(25)22-18-21-11(3)16(28-18)12-5-6-15(13(19)8-12)29(4,26)27/h5-8,10H,1-4H3,(H,23,24)(H2,20,21,22,25)
InChIKeySZYMDUYUPZQXLN-UHFFFAOYSA-N
XLogP3.58
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[1-(5-methyl-1H-pyrazol-3-yl)ethyl]urea?
The IUPAC name of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[1-(5-methyl-1H-pyrazol-3-yl)ethyl]urea (CID 87292217) is 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[1-(5-methyl-1H-pyrazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[1-(5-methyl-1H-pyrazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[1-(5-methyl-1H-pyrazol-3-yl)ethyl]urea is Cc1cc(C(C)NC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n[nH]1.
What is the InChIKey of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[1-(5-methyl-1H-pyrazol-3-yl)ethyl]urea?
The InChIKey is SZYMDUYUPZQXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O3S2/c1-9-7-14(24-23-9)10(2)20-17(25)22-18-21-11(3)16(28-18)12-5-6-15(13(19)8-12)29(4,26)27/h5-8,10H,1-4H3,(H,23,24)(H2,20,21,22,25).
What are the key properties of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[1-(5-methyl-1H-pyrazol-3-yl)ethyl]urea?
1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[1-(5-methyl-1H-pyrazol-3-yl)ethyl]urea has a molecular weight of 437.52 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 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-[1-(5-methyl-1H-pyrazol-3-yl)ethyl]urea is sourced from PubChem (CID 87292217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).