5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole

C17H23ClN4O2S2 — CID 4987290

IUPAC5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole
SMILESCCCCS(=O)(=O)N1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1
InChIInChI=1S/C17H23ClN4O2S2/c1-2-3-12-26(23,24)22-10-8-21(9-11-22)17-19-16(20-25-17)13-14-4-6-15(18)7-5-14/h4-7H,2-3,8-13H2,1H3
InChIKeyWDYWLUTYCYHSJV-UHFFFAOYSA-N
MW414.98 g/mol
LogP3.03
Rot. Bonds7

About 5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole

5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole (PubChem CID 4987290) has the molecular formula C17H23ClN4O2S2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole
PubChem CID4987290
Molecular FormulaC17H23ClN4O2S2
Molecular Weight414.98 g/mol
Exact Mass414.10
IUPAC Name5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole
SMILESCCCCS(=O)(=O)N1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1
InChIInChI=1S/C17H23ClN4O2S2/c1-2-3-12-26(23,24)22-10-8-21(9-11-22)17-19-16(20-25-17)13-14-4-6-15(18)7-5-14/h4-7H,2-3,8-13H2,1H3
InChIKeyWDYWLUTYCYHSJV-UHFFFAOYSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 4042221
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one
CID 4311805
1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 42775302
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-ethylpiperazine-1-carboxamide
CID 4242322
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone
CID 3944440
N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide
CID 3945231
4-chloro-N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 4001071
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 5128326
(4-butoxyphenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 42664810
5-[4-(benzenesulfonyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 3288422
(3-bromophenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 3944414
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2,2-diphenylethanone
CID 3955057

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole (CID 4987290) is 5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole is CCCCS(=O)(=O)N1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1.
What is the InChIKey of 5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is WDYWLUTYCYHSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2S2/c1-2-3-12-26(23,24)22-10-8-21(9-11-22)17-19-16(20-25-17)13-14-4-6-15(18)7-5-14/h4-7H,2-3,8-13H2,1H3.
What are the key properties of 5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole?
5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 414.98 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 4987290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).