3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole

C22H23F3N4O3S2 — CID 42778689

IUPAC3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCOc1cccc(Cc2nsc(N3CCCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)n2)c1
InChIInChI=1S/C22H23F3N4O3S2/c1-32-18-7-2-5-16(13-18)14-20-26-21(33-27-20)28-9-4-10-29(12-11-28)34(30,31)19-8-3-6-17(15-19)22(23,24)25/h2-3,5-8,13,15H,4,9-12,14H2,1H3
InChIKeyMEYKWUWBNYENSL-UHFFFAOYSA-N
MW512.58 g/mol
LogP4.06
Rot. Bonds6

About 3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole

3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole (PubChem CID 42778689) has the molecular formula C22H23F3N4O3S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
PubChem CID42778689
Molecular FormulaC22H23F3N4O3S2
Molecular Weight512.58 g/mol
Exact Mass512.12
IUPAC Name3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCOc1cccc(Cc2nsc(N3CCCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)n2)c1
InChIInChI=1S/C22H23F3N4O3S2/c1-32-18-7-2-5-16(13-18)14-20-26-21(33-27-20)28-9-4-10-29(12-11-28)34(30,31)19-8-3-6-17(15-19)22(23,24)25/h2-3,5-8,13,15H,4,9-12,14H2,1H3
InChIKeyMEYKWUWBNYENSL-UHFFFAOYSA-N
XLogP4.06
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3-methoxyphenyl)methyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 7330849
3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 4174135
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 3666556
N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 3975994
5-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 4309849
1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 42778679
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 4638010
3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 34378609
(2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 42778643
2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine
CID 53111636
5-[4-(benzenesulfonyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 3288422
4-(4-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 90592055

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole (CID 42778689) is 3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole is COc1cccc(Cc2nsc(N3CCCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)n2)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The InChIKey is MEYKWUWBNYENSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S2/c1-32-18-7-2-5-16(13-18)14-20-26-21(33-27-20)28-9-4-10-29(12-11-28)34(30,31)19-8-3-6-17(15-19)22(23,24)25/h2-3,5-8,13,15H,4,9-12,14H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 512.58 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 42778689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).