1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea

C21H19FN4O2S2 — CID 87229780

IUPAC1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1ncc(Sc2ccccn2)s1)Nc1ccc(F)cc1C(=O)C1CCCC1
InChIInChI=1S/C21H19FN4O2S2/c22-14-8-9-16(15(11-14)19(27)13-5-1-2-6-13)25-20(28)26-21-24-12-18(30-21)29-17-7-3-4-10-23-17/h3-4,7-13H,1-2,5-6H2,(H2,24,25,26,28)
InChIKeyLTCSJOVVGNLSBE-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.85
Rot. Bonds6

About 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea

1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea (PubChem CID 87229780) has the molecular formula C21H19FN4O2S2 and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea
PubChem CID87229780
Molecular FormulaC21H19FN4O2S2
Molecular Weight442.54 g/mol
Exact Mass442.09
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1ncc(Sc2ccccn2)s1)Nc1ccc(F)cc1C(=O)C1CCCC1
InChIInChI=1S/C21H19FN4O2S2/c22-14-8-9-16(15(11-14)19(27)13-5-1-2-6-13)25-20(28)26-21-24-12-18(30-21)29-17-7-3-4-10-23-17/h3-4,7-13H,1-2,5-6H2,(H2,24,25,26,28)
InChIKeyLTCSJOVVGNLSBE-UHFFFAOYSA-N
XLogP5.85
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea (CID 87229780) is 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea is O=C(Nc1ncc(Sc2ccccn2)s1)Nc1ccc(F)cc1C(=O)C1CCCC1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea?
The InChIKey is LTCSJOVVGNLSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S2/c22-14-8-9-16(15(11-14)19(27)13-5-1-2-6-13)25-20(28)26-21-24-12-18(30-21)29-17-7-3-4-10-23-17/h3-4,7-13H,1-2,5-6H2,(H2,24,25,26,28).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea?
1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea has a molecular weight of 442.54 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 87229780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).