3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole

C20H20F3N5S — CID 166336206

IUPAC3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCc1ccccc1-c1nsc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)n1
InChIInChI=1S/C20H20F3N5S/c1-14-5-2-3-6-16(14)18-25-19(29-26-18)28-10-4-9-27(11-12-28)17-8-7-15(13-24-17)20(21,22)23/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyLHUKTTFEVGNIIA-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.64
Rot. Bonds3

About 3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole

3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole (PubChem CID 166336206) has the molecular formula C20H20F3N5S and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole
PubChem CID166336206
Molecular FormulaC20H20F3N5S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCc1ccccc1-c1nsc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)n1
InChIInChI=1S/C20H20F3N5S/c1-14-5-2-3-6-16(14)18-25-19(29-26-18)28-10-4-9-27(11-12-28)17-8-7-15(13-24-17)20(21,22)23/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyLHUKTTFEVGNIIA-UHFFFAOYSA-N
XLogP4.64
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole with MolForge

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Related Compounds

3-piperidin-1-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
CID 165433334
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
N-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 27122993
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
[3-amino-1-[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methanol
CID 166258043
6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridin-3-amine
CID 2741603
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288
2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 27122809
1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione
CID 27390427
1-(3,4-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24506533
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole (CID 166336206) is 3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole is Cc1ccccc1-c1nsc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)n1.
What is the InChIKey of 3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The InChIKey is LHUKTTFEVGNIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5S/c1-14-5-2-3-6-16(14)18-25-19(29-26-18)28-10-4-9-27(11-12-28)17-8-7-15(13-24-17)20(21,22)23/h2-3,5-8,13H,4,9-12H2,1H3.
What are the key properties of 3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 419.48 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 166336206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).