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1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea

C19H17F2N3O3S — CID 56567827

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea
SMILESO=C(NCc1ccc(OC(F)F)cc1)Nc1cccc(OCc2cscn2)c1
InChIInChI=1S/C19H17F2N3O3S/c20-18(21)27-16-6-4-13(5-7-16)9-22-19(25)24-14-2-1-3-17(8-14)26-10-15-11-28-12-23-15/h1-8,11-12,18H,9-10H2,(H2,22,24,25)
InChIKeyNVKOETKUHXGLQF-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.65
Rot. Bonds8

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea (PubChem CID 56567827) has the molecular formula C19H17F2N3O3S and a molecular weight of 405.43 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea
PubChem CID56567827
Molecular FormulaC19H17F2N3O3S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea
SMILESO=C(NCc1ccc(OC(F)F)cc1)Nc1cccc(OCc2cscn2)c1
InChIInChI=1S/C19H17F2N3O3S/c20-18(21)27-16-6-4-13(5-7-16)9-22-19(25)24-14-2-1-3-17(8-14)26-10-15-11-28-12-23-15/h1-8,11-12,18H,9-10H2,(H2,22,24,25)
InChIKeyNVKOETKUHXGLQF-UHFFFAOYSA-N
XLogP4.65
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea (CID 56567827) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea is O=C(NCc1ccc(OC(F)F)cc1)Nc1cccc(OCc2cscn2)c1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea?
The InChIKey is NVKOETKUHXGLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3S/c20-18(21)27-16-6-4-13(5-7-16)9-22-19(25)24-14-2-1-3-17(8-14)26-10-15-11-28-12-23-15/h1-8,11-12,18H,9-10H2,(H2,22,24,25).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea has a molecular weight of 405.43 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea is sourced from PubChem (CID 56567827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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