1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea

C18H17Cl2N3O4S2 — CID 2819931

IUPAC1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)Nc1cscc1S(=O)(=O)C(C)C
InChIInChI=1S/C18H17Cl2N3O4S2/c1-9(2)29(25,26)14-8-28-7-13(14)21-18(24)22-16-10(3)27-23-17(16)15-11(19)5-4-6-12(15)20/h4-9H,1-3H3,(H2,21,22,24)
InChIKeyAWTBWYFBALJCHP-UHFFFAOYSA-N
MW474.39 g/mol
LogP5.84
Rot. Bonds5

About 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea

1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea (PubChem CID 2819931) has the molecular formula C18H17Cl2N3O4S2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea.

Molecular Properties

Compound Name1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea
PubChem CID2819931
Molecular FormulaC18H17Cl2N3O4S2
Molecular Weight474.39 g/mol
Exact Mass473.00
IUPAC Name1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)Nc1cscc1S(=O)(=O)C(C)C
InChIInChI=1S/C18H17Cl2N3O4S2/c1-9(2)29(25,26)14-8-28-7-13(14)21-18(24)22-16-10(3)27-23-17(16)15-11(19)5-4-6-12(15)20/h4-9H,1-3H3,(H2,21,22,24)
InChIKeyAWTBWYFBALJCHP-UHFFFAOYSA-N
XLogP5.84
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea?
The IUPAC name of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea (CID 2819931) is 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea.
What is the SMILES notation for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea?
The canonical SMILES for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)Nc1cscc1S(=O)(=O)C(C)C.
What is the InChIKey of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea?
The InChIKey is AWTBWYFBALJCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4S2/c1-9(2)29(25,26)14-8-28-7-13(14)21-18(24)22-16-10(3)27-23-17(16)15-11(19)5-4-6-12(15)20/h4-9H,1-3H3,(H2,21,22,24).
What are the key properties of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea?
1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea has a molecular weight of 474.39 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea is sourced from PubChem (CID 2819931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).