1-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea

C22H24F3N5O2S — CID 11363611

IUPAC1-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(c1ccccc1)c1nnc(NC(=O)Nc2cc(C(F)(F)F)ccc2OCCN(C)C)s1
InChIInChI=1S/C22H24F3N5O2S/c1-14(15-7-5-4-6-8-15)19-28-29-21(33-19)27-20(31)26-17-13-16(22(23,24)25)9-10-18(17)32-12-11-30(2)3/h4-10,13-14H,11-12H2,1-3H3,(H2,26,27,29,31)
InChIKeyZDNAGMRZRKZYDT-UHFFFAOYSA-N
MW479.53 g/mol
LogP5.29
Rot. Bonds8

About 1-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea

1-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 11363611) has the molecular formula C22H24F3N5O2S and a molecular weight of 479.53 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID11363611
Molecular FormulaC22H24F3N5O2S
Molecular Weight479.53 g/mol
Exact Mass479.16
IUPAC Name1-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(c1ccccc1)c1nnc(NC(=O)Nc2cc(C(F)(F)F)ccc2OCCN(C)C)s1
InChIInChI=1S/C22H24F3N5O2S/c1-14(15-7-5-4-6-8-15)19-28-29-21(33-19)27-20(31)26-17-13-16(22(23,24)25)9-10-18(17)32-12-11-30(2)3/h4-10,13-14H,11-12H2,1-3H3,(H2,26,27,29,31)
InChIKeyZDNAGMRZRKZYDT-UHFFFAOYSA-N
XLogP5.29
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea (CID 11363611) is 1-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea is CC(c1ccccc1)c1nnc(NC(=O)Nc2cc(C(F)(F)F)ccc2OCCN(C)C)s1.
What is the InChIKey of 1-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is ZDNAGMRZRKZYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2S/c1-14(15-7-5-4-6-8-15)19-28-29-21(33-19)27-20(31)26-17-13-16(22(23,24)25)9-10-18(17)32-12-11-30(2)3/h4-10,13-14H,11-12H2,1-3H3,(H2,26,27,29,31).
What are the key properties of 1-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 479.53 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 11363611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).