1-methyl-3-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea

C18H21N3O3S — CID 11674889

IUPAC1-methyl-3-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea
SMILESCNC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIInChI=1S/C18H21N3O3S/c1-12(2)23-14-6-8-15(9-7-14)24-18-20-11-16(25-18)10-5-13(3)21-17(22)19-4/h6-9,11-13H,1-4H3,(H2,19,21,22)
InChIKeyZUXJNGHRDCXWNM-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.39
Rot. Bonds5

About 1-methyl-3-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea

1-methyl-3-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea (PubChem CID 11674889) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-methyl-3-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea
PubChem CID11674889
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-methyl-3-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea
SMILESCNC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIInChI=1S/C18H21N3O3S/c1-12(2)23-14-6-8-15(9-7-14)24-18-20-11-16(25-18)10-5-13(3)21-17(22)19-4/h6-9,11-13H,1-4H3,(H2,19,21,22)
InChIKeyZUXJNGHRDCXWNM-UHFFFAOYSA-N
XLogP3.39
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea?
The IUPAC name of 1-methyl-3-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea (CID 11674889) is 1-methyl-3-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea.
What is the SMILES notation for 1-methyl-3-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea?
The canonical SMILES for 1-methyl-3-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea is CNC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1.
What is the InChIKey of 1-methyl-3-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea?
The InChIKey is ZUXJNGHRDCXWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-12(2)23-14-6-8-15(9-7-14)24-18-20-11-16(25-18)10-5-13(3)21-17(22)19-4/h6-9,11-13H,1-4H3,(H2,19,21,22).
What are the key properties of 1-methyl-3-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea?
1-methyl-3-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea has a molecular weight of 359.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea is sourced from PubChem (CID 11674889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).