1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea

C22H22F3N3O2S — CID 70520520

IUPAC1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea
SMILESCN(C(=O)NC1CCCCC1)c1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O2S/c1-28(21(29)27-15-5-3-2-4-6-15)16-7-9-19(18(12-16)22(23,24)25)30-17-8-10-20-14(11-17)13-26-31-20/h7-13,15H,2-6H2,1H3,(H,27,29)
InChIKeyREONXHJPFVIIFC-UHFFFAOYSA-N
MW449.50 g/mol
LogP6.59
Rot. Bonds4

About 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea

1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea (PubChem CID 70520520) has the molecular formula C22H22F3N3O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea.

Molecular Properties

Compound Name1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea
PubChem CID70520520
Molecular FormulaC22H22F3N3O2S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea
SMILESCN(C(=O)NC1CCCCC1)c1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O2S/c1-28(21(29)27-15-5-3-2-4-6-15)16-7-9-19(18(12-16)22(23,24)25)30-17-8-10-20-14(11-17)13-26-31-20/h7-13,15H,2-6H2,1H3,(H,27,29)
InChIKeyREONXHJPFVIIFC-UHFFFAOYSA-N
XLogP6.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea?
The IUPAC name of 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea (CID 70520520) is 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea.
What is the SMILES notation for 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea?
The canonical SMILES for 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea is CN(C(=O)NC1CCCCC1)c1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea?
The InChIKey is REONXHJPFVIIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S/c1-28(21(29)27-15-5-3-2-4-6-15)16-7-9-19(18(12-16)22(23,24)25)30-17-8-10-20-14(11-17)13-26-31-20/h7-13,15H,2-6H2,1H3,(H,27,29).
What are the key properties of 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea?
1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea has a molecular weight of 449.50 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea is sourced from PubChem (CID 70520520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).