1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea

C22H23FN4O2S — CID 23442749

IUPAC1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea
SMILESCCc1ccccc1C(=O)c1cnc(NCCCNC(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C22H23FN4O2S/c1-2-15-6-3-4-7-18(15)20(28)19-14-26-22(30-19)25-13-5-12-24-21(29)27-17-10-8-16(23)9-11-17/h3-4,6-11,14H,2,5,12-13H2,1H3,(H,25,26)(H2,24,27,29)
InChIKeyDMJSYPRBKGPBTF-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.70
Rot. Bonds9

About 1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea

1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea (PubChem CID 23442749) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea
PubChem CID23442749
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea
SMILESCCc1ccccc1C(=O)c1cnc(NCCCNC(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C22H23FN4O2S/c1-2-15-6-3-4-7-18(15)20(28)19-14-26-22(30-19)25-13-5-12-24-21(29)27-17-10-8-16(23)9-11-17/h3-4,6-11,14H,2,5,12-13H2,1H3,(H,25,26)(H2,24,27,29)
InChIKeyDMJSYPRBKGPBTF-UHFFFAOYSA-N
XLogP4.70
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]cyclohexanecarboxamide
CID 91127252
4-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzamide
CID 23442573
1-cyclohexyl-3-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]urea
CID 23442545
1-[3-[[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-cyclohexylurea
CID 23442678
[2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone
CID 23442548
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
1-[(2-ethylphenoxy)methyl]-3-(4-fluorophenyl)urea
CID 108893256
5-fluoro-2-methyl-N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]benzenesulfonamide
CID 23442503
5-fluoro-N,2-dimethyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
CID 23442639
3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile
CID 10314778
2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate
CID 158026060
4-fluoro-N-[3-[[5-(4-methylpyridine-3-carbonyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
CID 23442746

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea (CID 23442749) is 1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea is CCc1ccccc1C(=O)c1cnc(NCCCNC(=O)Nc2ccc(F)cc2)s1.
What is the InChIKey of 1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea?
The InChIKey is DMJSYPRBKGPBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-2-15-6-3-4-7-18(15)20(28)19-14-26-22(30-19)25-13-5-12-24-21(29)27-17-10-8-16(23)9-11-17/h3-4,6-11,14H,2,5,12-13H2,1H3,(H,25,26)(H2,24,27,29).
What are the key properties of 1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea?
1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea has a molecular weight of 426.52 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(2-ethylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 23442749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).