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

C20H22N4O4S — CID 23648778

IUPAC1-[1-[3-[2-[4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea
SMILESCNC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(OCC4CC4)cc3)s2)no1
InChIInChI=1S/C20H22N4O4S/c1-12(23-19(25)21-2)17-9-16(24-28-17)18-10-22-20(29-18)27-15-7-5-14(6-8-15)26-11-13-3-4-13/h5-10,12-13H,3-4,11H2,1-2H3,(H2,21,23,25)
InChIKeyGQFVBKNSIXUZBE-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.37
Rot. Bonds8

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

1-[1-[3-[2-[4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea (PubChem CID 23648778) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-[1-[3-[2-[4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[1-[3-[2-[4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea
PubChem CID23648778
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name1-[1-[3-[2-[4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea
SMILESCNC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(OCC4CC4)cc3)s2)no1
InChIInChI=1S/C20H22N4O4S/c1-12(23-19(25)21-2)17-9-16(24-28-17)18-10-22-20(29-18)27-15-7-5-14(6-8-15)26-11-13-3-4-13/h5-10,12-13H,3-4,11H2,1-2H3,(H2,21,23,25)
InChIKeyGQFVBKNSIXUZBE-UHFFFAOYSA-N
XLogP4.37
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.37
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-[4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea?
The IUPAC name of 1-[1-[3-[2-[4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea (CID 23648778) is 1-[1-[3-[2-[4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea.
What is the SMILES notation for 1-[1-[3-[2-[4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea?
The canonical SMILES for 1-[1-[3-[2-[4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea is CNC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(OCC4CC4)cc3)s2)no1.
What is the InChIKey of 1-[1-[3-[2-[4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea?
The InChIKey is GQFVBKNSIXUZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-12(23-19(25)21-2)17-9-16(24-28-17)18-10-22-20(29-18)27-15-7-5-14(6-8-15)26-11-13-3-4-13/h5-10,12-13H,3-4,11H2,1-2H3,(H2,21,23,25).
What are the key properties of 1-[1-[3-[2-[4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea?
1-[1-[3-[2-[4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea has a molecular weight of 414.49 g/mol, XLogP of 4.37, 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-[4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-3-methylurea is sourced from PubChem (CID 23648778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).