1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea

C18H22N6O4S2 — CID 11259470

IUPAC1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(S(C)(=O)=O)n3)s2)o1
InChIInChI=1S/C18H22N6O4S2/c1-5-12-9-20-14(28-12)6-7-19-16(25)24-17-22-11(3)15(29-17)13-8-10(2)21-18(23-13)30(4,26)27/h8-9H,5-7H2,1-4H3,(H2,19,22,24,25)
InChIKeyIQEMIEYHDLVHRO-UHFFFAOYSA-N
MW450.55 g/mol
LogP2.54
Rot. Bonds7

About 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea

1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea (PubChem CID 11259470) has the molecular formula C18H22N6O4S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea
PubChem CID11259470
Molecular FormulaC18H22N6O4S2
Molecular Weight450.55 g/mol
Exact Mass450.11
IUPAC Name1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(S(C)(=O)=O)n3)s2)o1
InChIInChI=1S/C18H22N6O4S2/c1-5-12-9-20-14(28-12)6-7-19-16(25)24-17-22-11(3)15(29-17)13-8-10(2)21-18(23-13)30(4,26)27/h8-9H,5-7H2,1-4H3,(H2,19,22,24,25)
InChIKeyIQEMIEYHDLVHRO-UHFFFAOYSA-N
XLogP2.54
TPSA139.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea (CID 11259470) is 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea is CCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(S(C)(=O)=O)n3)s2)o1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea?
The InChIKey is IQEMIEYHDLVHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4S2/c1-5-12-9-20-14(28-12)6-7-19-16(25)24-17-22-11(3)15(29-17)13-8-10(2)21-18(23-13)30(4,26)27/h8-9H,5-7H2,1-4H3,(H2,19,22,24,25).
What are the key properties of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea?
1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea has a molecular weight of 450.55 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11259470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).