1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea

C18H20FN5O4S2 — CID 87292280

IUPAC1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
SMILESCCc1nnc(CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)o1
InChIInChI=1S/C18H20FN5O4S2/c1-4-14-23-24-15(28-14)7-8-20-17(25)22-18-21-10(2)16(29-18)11-5-6-13(12(19)9-11)30(3,26)27/h5-6,9H,4,7-8H2,1-3H3,(H2,20,21,22,25)
InChIKeyDGLVYZBWDXRFAU-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.97
Rot. Bonds7

About 1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea

1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea (PubChem CID 87292280) has the molecular formula C18H20FN5O4S2 and a molecular weight of 453.52 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
PubChem CID87292280
Molecular FormulaC18H20FN5O4S2
Molecular Weight453.52 g/mol
Exact Mass453.09
IUPAC Name1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
SMILESCCc1nnc(CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)o1
InChIInChI=1S/C18H20FN5O4S2/c1-4-14-23-24-15(28-14)7-8-20-17(25)22-18-21-10(2)16(29-18)11-5-6-13(12(19)9-11)30(3,26)27/h5-6,9H,4,7-8H2,1-3H3,(H2,20,21,22,25)
InChIKeyDGLVYZBWDXRFAU-UHFFFAOYSA-N
XLogP2.97
TPSA127.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea (CID 87292280) is 1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea is CCc1nnc(CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)o1.
What is the InChIKey of 1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea?
The InChIKey is DGLVYZBWDXRFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O4S2/c1-4-14-23-24-15(28-14)7-8-20-17(25)22-18-21-10(2)16(29-18)11-5-6-13(12(19)9-11)30(3,26)27/h5-6,9H,4,7-8H2,1-3H3,(H2,20,21,22,25).
What are the key properties of 1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea?
1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea has a molecular weight of 453.52 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87292280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).