1-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea

C20H23ClN4O4S — CID 23648610

IUPAC1-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea
SMILESCNC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(OCC(C)C)cc3Cl)s2)no1
InChIInChI=1S/C20H23ClN4O4S/c1-11(2)10-27-13-5-6-16(14(21)7-13)28-20-23-9-18(30-20)15-8-17(29-25-15)12(3)24-19(26)22-4/h5-9,11-12H,10H2,1-4H3,(H2,22,24,26)
InChIKeyKKUFRTDQAZIMTD-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.27
Rot. Bonds8

About 1-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea

1-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea (PubChem CID 23648610) has the molecular formula C20H23ClN4O4S and a molecular weight of 450.95 g/mol. Its IUPAC name is 1-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea
PubChem CID23648610
Molecular FormulaC20H23ClN4O4S
Molecular Weight450.95 g/mol
Exact Mass450.11
IUPAC Name1-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea
SMILESCNC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(OCC(C)C)cc3Cl)s2)no1
InChIInChI=1S/C20H23ClN4O4S/c1-11(2)10-27-13-5-6-16(14(21)7-13)28-20-23-9-18(30-20)15-8-17(29-25-15)12(3)24-19(26)22-4/h5-9,11-12H,10H2,1-4H3,(H2,22,24,26)
InChIKeyKKUFRTDQAZIMTD-UHFFFAOYSA-N
XLogP5.27
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea?
The IUPAC name of 1-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea (CID 23648610) is 1-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea.
What is the SMILES notation for 1-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea?
The canonical SMILES for 1-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea is CNC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(OCC(C)C)cc3Cl)s2)no1.
What is the InChIKey of 1-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea?
The InChIKey is KKUFRTDQAZIMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4S/c1-11(2)10-27-13-5-6-16(14(21)7-13)28-20-23-9-18(30-20)15-8-17(29-25-15)12(3)24-19(26)22-4/h5-9,11-12H,10H2,1-4H3,(H2,22,24,26).
What are the key properties of 1-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea?
1-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea has a molecular weight of 450.95 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea is sourced from PubChem (CID 23648610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).