3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one

C23H34N4OS — CID 3902573

IUPAC3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
SMILESCc1ccc(Cc2nsc(N3CCN(C(=O)CC(C)CC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C23H34N4OS/c1-17-6-8-19(9-7-17)15-20-24-22(29-25-20)27-12-10-26(11-13-27)21(28)14-18(2)16-23(3,4)5/h6-9,18H,10-16H2,1-5H3
InChIKeyROXTUBLDCKANFS-UHFFFAOYSA-N
MW414.62 g/mol
LogP4.55
Rot. Bonds6

About 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one

3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one (PubChem CID 3902573) has the molecular formula C23H34N4OS and a molecular weight of 414.62 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
PubChem CID3902573
Molecular FormulaC23H34N4OS
Molecular Weight414.62 g/mol
Exact Mass414.25
IUPAC Name3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
SMILESCc1ccc(Cc2nsc(N3CCN(C(=O)CC(C)CC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C23H34N4OS/c1-17-6-8-19(9-7-17)15-20-24-22(29-25-20)27-12-10-26(11-13-27)21(28)14-18(2)16-23(3,4)5/h6-9,18H,10-16H2,1-5H3
InChIKeyROXTUBLDCKANFS-UHFFFAOYSA-N
XLogP4.55
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 3889924
(3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one
CID 7236970
(3S)-3,5,5-trimethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
CID 7439850
1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 3965075
cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952
ethyl 4-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 3366251
4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4012627
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 811252
N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3566550
cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 4261873

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one (CID 3902573) is 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one is Cc1ccc(Cc2nsc(N3CCN(C(=O)CC(C)CC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one?
The InChIKey is ROXTUBLDCKANFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4OS/c1-17-6-8-19(9-7-17)15-20-24-22(29-25-20)27-12-10-26(11-13-27)21(28)14-18(2)16-23(3,4)5/h6-9,18H,10-16H2,1-5H3.
What are the key properties of 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one?
3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one has a molecular weight of 414.62 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 3902573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).