1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea

C18H19FN4O2S2 — CID 5329670

IUPAC1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)Nc3ccc(F)cc3)s2)o1
InChIInChI=1S/C18H19FN4O2S2/c1-18(2,3)13-8-20-14(25-13)10-26-15-9-21-17(27-15)23-16(24)22-12-6-4-11(19)5-7-12/h4-9H,10H2,1-3H3,(H2,21,22,23,24)
InChIKeyBDMNMAWBZWPSJC-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.50
Rot. Bonds5

About 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea

1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 5329670) has the molecular formula C18H19FN4O2S2 and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
PubChem CID5329670
Molecular FormulaC18H19FN4O2S2
Molecular Weight406.51 g/mol
Exact Mass406.09
IUPAC Name1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)Nc3ccc(F)cc3)s2)o1
InChIInChI=1S/C18H19FN4O2S2/c1-18(2,3)13-8-20-14(25-13)10-26-15-9-21-17(27-15)23-16(24)22-12-6-4-11(19)5-7-12/h4-9H,10H2,1-3H3,(H2,21,22,23,24)
InChIKeyBDMNMAWBZWPSJC-UHFFFAOYSA-N
XLogP5.50
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea (CID 5329670) is 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea is CC(C)(C)c1cnc(CSc2cnc(NC(=O)Nc3ccc(F)cc3)s2)o1.
What is the InChIKey of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea?
The InChIKey is BDMNMAWBZWPSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S2/c1-18(2,3)13-8-20-14(25-13)10-26-15-9-21-17(27-15)23-16(24)22-12-6-4-11(19)5-7-12/h4-9H,10H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea?
1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 406.51 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 5329670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).