3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea

C20H28N4O2S — CID 54565840

IUPAC3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea
SMILESCN(C(=O)Nc1ncc(C=Cc2ncc(C(C)(C)C)o2)s1)C1CCCCC1
InChIInChI=1S/C20H28N4O2S/c1-20(2,3)16-13-21-17(26-16)11-10-15-12-22-18(27-15)23-19(25)24(4)14-8-6-5-7-9-14/h10-14H,5-9H2,1-4H3,(H,22,23,25)
InChIKeyZTTOGLLEAMAWMR-UHFFFAOYSA-N
MW388.54 g/mol
LogP5.40
Rot. Bonds4

About 3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea

3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea (PubChem CID 54565840) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea.

Molecular Properties

Compound Name3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea
PubChem CID54565840
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea
SMILESCN(C(=O)Nc1ncc(C=Cc2ncc(C(C)(C)C)o2)s1)C1CCCCC1
InChIInChI=1S/C20H28N4O2S/c1-20(2,3)16-13-21-17(26-16)11-10-15-12-22-18(27-15)23-19(25)24(4)14-8-6-5-7-9-14/h10-14H,5-9H2,1-4H3,(H,22,23,25)
InChIKeyZTTOGLLEAMAWMR-UHFFFAOYSA-N
XLogP5.40
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea?
The IUPAC name of 3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea (CID 54565840) is 3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea.
What is the SMILES notation for 3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea?
The canonical SMILES for 3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea is CN(C(=O)Nc1ncc(C=Cc2ncc(C(C)(C)C)o2)s1)C1CCCCC1.
What is the InChIKey of 3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea?
The InChIKey is ZTTOGLLEAMAWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-20(2,3)16-13-21-17(26-16)11-10-15-12-22-18(27-15)23-19(25)24(4)14-8-6-5-7-9-14/h10-14H,5-9H2,1-4H3,(H,22,23,25).
What are the key properties of 3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea?
3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea has a molecular weight of 388.54 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-1-cyclohexyl-1-methylurea is sourced from PubChem (CID 54565840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).