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

C19H23FN4O4S2 — CID 11340003

IUPAC1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESCc1nc(NC(=O)NCCCN2CCCC2=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C19H23FN4O4S2/c1-12-17(13-6-7-15(14(20)11-13)30(2,27)28)29-19(22-12)23-18(26)21-8-4-10-24-9-3-5-16(24)25/h6-7,11H,3-5,8-10H2,1-2H3,(H2,21,22,23,26)
InChIKeyRJEPLBMXDIKVSF-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.80
Rot. Bonds7

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

1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (PubChem CID 11340003) has the molecular formula C19H23FN4O4S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
PubChem CID11340003
Molecular FormulaC19H23FN4O4S2
Molecular Weight454.55 g/mol
Exact Mass454.11
IUPAC Name1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESCc1nc(NC(=O)NCCCN2CCCC2=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C19H23FN4O4S2/c1-12-17(13-6-7-15(14(20)11-13)30(2,27)28)29-19(22-12)23-18(26)21-8-4-10-24-9-3-5-16(24)25/h6-7,11H,3-5,8-10H2,1-2H3,(H2,21,22,23,26)
InChIKeyRJEPLBMXDIKVSF-UHFFFAOYSA-N
XLogP2.80
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.80
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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Related Compounds

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,1-dioxothiolan-3-yl]urea
CID 44445854
Tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate
CID 11419728
N-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide
CID 57351276
1-[2-(2-Ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
CID 57466811
n-[5-(4-Methanesulfonyl-phenyl)-4-methyl-thiazol-2-yl]-acetamide
CID 70682591
2-[(3-acetyl-5-oxo-4H-imidazol-2-yl)sulfanyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)acetamide
CID 2430915
(2S)-1-N-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 11418892
(2S)-1-N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 70682592
(2S)-1-N-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 70695189
N-[2-(2-fluorophenyl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 18200530
2-{2-[(4-fluorophenyl)amino]-1,3-thiazol-4-yl}-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 27377867
2-{2-[(4-fluorophenyl)amino]-1,3-thiazol-4-yl}-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 27377870

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The IUPAC name of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (CID 11340003) is 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.
What is the SMILES notation for 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The canonical SMILES for 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is Cc1nc(NC(=O)NCCCN2CCCC2=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The InChIKey is RJEPLBMXDIKVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4S2/c1-12-17(13-6-7-15(14(20)11-13)30(2,27)28)29-19(22-12)23-18(26)21-8-4-10-24-9-3-5-16(24)25/h6-7,11H,3-5,8-10H2,1-2H3,(H2,21,22,23,26).
What are the key properties of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea has a molecular weight of 454.55 g/mol, XLogP of 2.80, 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-(2-oxopyrrolidin-1-yl)propyl]urea is sourced from PubChem (CID 11340003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).