N-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide

C23H26N4O3S2 — CID 70313847

IUPACN-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)C2CCN(c3nc(Cc4ccc(C)cc4)ns3)CC2)cc1
InChIInChI=1S/C23H26N4O3S2/c1-16-3-5-18(6-4-16)15-22-25-23(31-26-22)27-13-11-21(12-14-27)32(29,30)20-9-7-19(8-10-20)24-17(2)28/h3-10,21H,11-15H2,1-2H3,(H,24,28)
InChIKeyYKYKLEUCTWWNCL-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.84
Rot. Bonds6

About N-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide

N-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide (PubChem CID 70313847) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide
PubChem CID70313847
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC NameN-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)C2CCN(c3nc(Cc4ccc(C)cc4)ns3)CC2)cc1
InChIInChI=1S/C23H26N4O3S2/c1-16-3-5-18(6-4-16)15-22-25-23(31-26-22)27-13-11-21(12-14-27)32(29,30)20-9-7-19(8-10-20)24-17(2)28/h3-10,21H,11-15H2,1-2H3,(H,24,28)
InChIKeyYKYKLEUCTWWNCL-UHFFFAOYSA-N
XLogP3.84
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
(2R)-2-methyl-N-(4-methylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 7495143
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952
4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4012627
(2S)-N-(4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 7361583
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 4302225
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 3891439
N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 4590990
cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium
CID 7418733
1-(4-bromophenyl)-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 4217672
1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea
CID 42777031

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide (CID 70313847) is N-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)C2CCN(c3nc(Cc4ccc(C)cc4)ns3)CC2)cc1.
What is the InChIKey of N-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide?
The InChIKey is YKYKLEUCTWWNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-16-3-5-18(6-4-16)15-22-25-23(31-26-22)27-13-11-21(12-14-27)32(29,30)20-9-7-19(8-10-20)24-17(2)28/h3-10,21H,11-15H2,1-2H3,(H,24,28).
What are the key properties of N-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide?
N-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide has a molecular weight of 470.62 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 70313847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).