5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole

C24H26N4O2S2 — CID 70870143

IUPAC5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
SMILESCc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4ccc5c(c4)=CCCC=5)CC3)n2)cc1
InChIInChI=1S/C24H26N4O2S2/c1-18-6-8-19(9-7-18)16-23-25-24(31-26-23)27-12-14-28(15-13-27)32(29,30)22-11-10-20-4-2-3-5-21(20)17-22/h4-11,17H,2-3,12-16H2,1H3
InChIKeyPGVQQKZMSXNAGX-UHFFFAOYSA-N
MW466.63 g/mol
LogP2.30
Rot. Bonds5

About 5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole

5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole (PubChem CID 70870143) has the molecular formula C24H26N4O2S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
PubChem CID70870143
Molecular FormulaC24H26N4O2S2
Molecular Weight466.63 g/mol
Exact Mass466.15
IUPAC Name5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
SMILESCc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4ccc5c(c4)=CCCC=5)CC3)n2)cc1
InChIInChI=1S/C24H26N4O2S2/c1-18-6-8-19(9-7-18)16-23-25-24(31-26-23)27-12-14-28(15-13-27)32(29,30)22-11-10-20-4-2-3-5-21(20)17-22/h4-11,17H,2-3,12-16H2,1H3
InChIKeyPGVQQKZMSXNAGX-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 4309849
5-[4-(benzenesulfonyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 3288422
5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 4573245
4-chloro-N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 4001071
cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium
CID 7418733
N-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide
CID 70313847
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952
5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 4006598
N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3566550
3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 42778689
5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole
CID 4987290

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole (CID 70870143) is 5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole is Cc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4ccc5c(c4)=CCCC=5)CC3)n2)cc1.
What is the InChIKey of 5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is PGVQQKZMSXNAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S2/c1-18-6-8-19(9-7-18)16-23-25-24(31-26-23)27-12-14-28(15-13-27)32(29,30)22-11-10-20-4-2-3-5-21(20)17-22/h4-11,17H,2-3,12-16H2,1H3.
What are the key properties of 5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 466.63 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 70870143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).