1-[(3,4-difluorophenyl)methyl]-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea

C17H16F2N4O2S2 — CID 22971079

IUPAC1-[(3,4-difluorophenyl)methyl]-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CSc2cnc(NC(=O)NCc3ccc(F)c(F)c3)s2)o1
InChIInChI=1S/C17H16F2N4O2S2/c1-2-11-7-20-14(25-11)9-26-15-8-22-17(27-15)23-16(24)21-6-10-3-4-12(18)13(19)5-10/h3-5,7-8H,2,6,9H2,1H3,(H2,21,22,23,24)
InChIKeyGSBFOPPMLANBJU-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.59
Rot. Bonds7

About 1-[(3,4-difluorophenyl)methyl]-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea

1-[(3,4-difluorophenyl)methyl]-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea (PubChem CID 22971079) has the molecular formula C17H16F2N4O2S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea
PubChem CID22971079
Molecular FormulaC17H16F2N4O2S2
Molecular Weight410.47 g/mol
Exact Mass410.07
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CSc2cnc(NC(=O)NCc3ccc(F)c(F)c3)s2)o1
InChIInChI=1S/C17H16F2N4O2S2/c1-2-11-7-20-14(25-11)9-26-15-8-22-17(27-15)23-16(24)21-6-10-3-4-12(18)13(19)5-10/h3-5,7-8H,2,6,9H2,1H3,(H2,21,22,23,24)
InChIKeyGSBFOPPMLANBJU-UHFFFAOYSA-N
XLogP4.59
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea (CID 22971079) is 1-[(3,4-difluorophenyl)methyl]-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea is CCc1cnc(CSc2cnc(NC(=O)NCc3ccc(F)c(F)c3)s2)o1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea?
The InChIKey is GSBFOPPMLANBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O2S2/c1-2-11-7-20-14(25-11)9-26-15-8-22-17(27-15)23-16(24)21-6-10-3-4-12(18)13(19)5-10/h3-5,7-8H,2,6,9H2,1H3,(H2,21,22,23,24).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea?
1-[(3,4-difluorophenyl)methyl]-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea has a molecular weight of 410.47 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 22971079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).