3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole

C25H26N4O3S2 — CID 4174135

IUPAC3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
SMILESCOc1cccc(Cc2nsc(N3CCCN(S(=O)(=O)c4cccc5ccccc45)CC3)n2)c1
InChIInChI=1S/C25H26N4O3S2/c1-32-21-10-4-7-19(17-21)18-24-26-25(33-27-24)28-13-6-14-29(16-15-28)34(30,31)23-12-5-9-20-8-2-3-11-22(20)23/h2-5,7-12,17H,6,13-16,18H2,1H3
InChIKeyJTWSTUMXAVZBOI-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.19
Rot. Bonds6

About 3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole

3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole (PubChem CID 4174135) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
PubChem CID4174135
Molecular FormulaC25H26N4O3S2
Molecular Weight494.64 g/mol
Exact Mass494.14
IUPAC Name3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
SMILESCOc1cccc(Cc2nsc(N3CCCN(S(=O)(=O)c4cccc5ccccc45)CC3)n2)c1
InChIInChI=1S/C25H26N4O3S2/c1-32-21-10-4-7-19(17-21)18-24-26-25(33-27-24)28-13-6-14-29(16-15-28)34(30,31)23-12-5-9-20-8-2-3-11-22(20)23/h2-5,7-12,17H,6,13-16,18H2,1H3
InChIKeyJTWSTUMXAVZBOI-UHFFFAOYSA-N
XLogP4.19
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.19
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-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 42778689
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
N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 3975994
(2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 42778643
[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 42665100
5-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 4309849
2,5-dichloro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 4002663
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 4285488
3,5-dimethoxy-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 5193643
N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2,2-diphenylacetamide
CID 5141129

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole (CID 4174135) is 3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole is COc1cccc(Cc2nsc(N3CCCN(S(=O)(=O)c4cccc5ccccc45)CC3)n2)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole?
The InChIKey is JTWSTUMXAVZBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-32-21-10-4-7-19(17-21)18-24-26-25(33-27-24)28-13-6-14-29(16-15-28)34(30,31)23-12-5-9-20-8-2-3-11-22(20)23/h2-5,7-12,17H,6,13-16,18H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole?
3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole has a molecular weight of 494.64 g/mol, XLogP of 4.19, 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-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 4174135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).