1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid

C21H28F3N5O4S — CID 167849250

IUPAC1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2nnc(NC(=O)NC3CC(C)(C)NC(C)(C)C3)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O2S.C2HF3O2/c1-18(2)10-13(11-19(3,4)24-18)20-16(25)21-17-23-22-15(27-17)12-6-8-14(26-5)9-7-12;3-2(4,5)1(6)7/h6-9,13,24H,10-11H2,1-5H3,(H2,20,21,23,25);(H,6,7)
InChIKeyRLKIPSSZKRYJCY-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.28
Rot. Bonds4

About 1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid

1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 167849250) has the molecular formula C21H28F3N5O4S and a molecular weight of 503.55 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID167849250
Molecular FormulaC21H28F3N5O4S
Molecular Weight503.55 g/mol
Exact Mass503.18
IUPAC Name1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2nnc(NC(=O)NC3CC(C)(C)NC(C)(C)C3)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O2S.C2HF3O2/c1-18(2)10-13(11-19(3,4)24-18)20-16(25)21-17-23-22-15(27-17)12-6-8-14(26-5)9-7-12;3-2(4,5)1(6)7/h6-9,13,24H,10-11H2,1-5H3,(H2,20,21,23,25);(H,6,7)
InChIKeyRLKIPSSZKRYJCY-UHFFFAOYSA-N
XLogP4.28
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid (CID 167849250) is 1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid is COc1ccc(-c2nnc(NC(=O)NC3CC(C)(C)NC(C)(C)C3)s2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is RLKIPSSZKRYJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S.C2HF3O2/c1-18(2)10-13(11-19(3,4)24-18)20-16(25)21-17-23-22-15(27-17)12-6-8-14(26-5)9-7-12;3-2(4,5)1(6)7/h6-9,13,24H,10-11H2,1-5H3,(H2,20,21,23,25);(H,6,7).
What are the key properties of 1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 503.55 g/mol, XLogP of 4.28, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167849250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).