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

C22H19F3N4O2S2 — CID 87230074

IUPAC1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1ncc(Sc2ccccn2)s1)Nc1ccc(C(F)(F)F)cc1C(=O)C1CCCC1
InChIInChI=1S/C22H19F3N4O2S2/c23-22(24,25)14-8-9-16(15(11-14)19(30)13-5-1-2-6-13)28-20(31)29-21-27-12-18(33-21)32-17-7-3-4-10-26-17/h3-4,7-13H,1-2,5-6H2,(H2,27,28,29,31)
InChIKeyNRFZJMWIWFVCST-UHFFFAOYSA-N
MW492.55 g/mol
LogP6.72
Rot. Bonds6

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

1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea (PubChem CID 87230074) has the molecular formula C22H19F3N4O2S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea
PubChem CID87230074
Molecular FormulaC22H19F3N4O2S2
Molecular Weight492.55 g/mol
Exact Mass492.09
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1ncc(Sc2ccccn2)s1)Nc1ccc(C(F)(F)F)cc1C(=O)C1CCCC1
InChIInChI=1S/C22H19F3N4O2S2/c23-22(24,25)14-8-9-16(15(11-14)19(30)13-5-1-2-6-13)28-20(31)29-21-27-12-18(33-21)32-17-7-3-4-10-26-17/h3-4,7-13H,1-2,5-6H2,(H2,27,28,29,31)
InChIKeyNRFZJMWIWFVCST-UHFFFAOYSA-N
XLogP6.72
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 56.72
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-(trifluoromethyl)phenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea (CID 87230074) is 1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea is O=C(Nc1ncc(Sc2ccccn2)s1)Nc1ccc(C(F)(F)F)cc1C(=O)C1CCCC1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea?
The InChIKey is NRFZJMWIWFVCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2S2/c23-22(24,25)14-8-9-16(15(11-14)19(30)13-5-1-2-6-13)28-20(31)29-21-27-12-18(33-21)32-17-7-3-4-10-26-17/h3-4,7-13H,1-2,5-6H2,(H2,27,28,29,31).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea?
1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea has a molecular weight of 492.55 g/mol, XLogP of 6.72, 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-(trifluoromethyl)phenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 87230074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).