3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzamide

C20H18F3N3O4S — CID 45270672

IUPAC3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIInChI=1S/C20H18F3N3O4S/c1-29-15-6-5-13(11-16(15)30-8-7-27)18(28)24-19-26-25-17(31-19)10-12-3-2-4-14(9-12)20(21,22)23/h2-6,9,11,27H,7-8,10H2,1H3,(H,24,26,28)
InChIKeyXHXQQNMOHJNIJD-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.78
Rot. Bonds8

About 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzamide

3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 45270672) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID45270672
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC Name3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIInChI=1S/C20H18F3N3O4S/c1-29-15-6-5-13(11-16(15)30-8-7-27)18(28)24-19-26-25-17(31-19)10-12-3-2-4-14(9-12)20(21,22)23/h2-6,9,11,27H,7-8,10H2,1H3,(H,24,26,28)
InChIKeyXHXQQNMOHJNIJD-UHFFFAOYSA-N
XLogP3.78
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3459285
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 1091313
3,4-dimethoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 118707004
3,4,5-trimethoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 118707005
N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 118707007
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1086848
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 769411
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 665378
3,4-diethoxy-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)benzamide
CID 847027
3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1077835
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 1078875
N-[5-(3,4-Dimethoxy-benzyl)-[1,3,4]thiadiazol-2-yl]-2-fluoro-benzamide
CID 1382247

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 45270672) is 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nnc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO.
What is the InChIKey of 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is XHXQQNMOHJNIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c1-29-15-6-5-13(11-16(15)30-8-7-27)18(28)24-19-26-25-17(31-19)10-12-3-2-4-14(9-12)20(21,22)23/h2-6,9,11,27H,7-8,10H2,1H3,(H,24,26,28).
What are the key properties of 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzamide?
3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 453.44 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethoxy)-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 45270672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).