1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one

C20H28N4O2S — CID 4638010

IUPAC1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1cccc(Cc2nsc(N3CCN(C(=O)CC(C)(C)C)CC3)n2)c1
InChIInChI=1S/C20H28N4O2S/c1-20(2,3)14-18(25)23-8-10-24(11-9-23)19-21-17(22-27-19)13-15-6-5-7-16(12-15)26-4/h5-7,12H,8-11,13-14H2,1-4H3
InChIKeyLZFWKXCPAQZNJC-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.22
Rot. Bonds5

About 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 4638010) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID4638010
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1cccc(Cc2nsc(N3CCN(C(=O)CC(C)(C)C)CC3)n2)c1
InChIInChI=1S/C20H28N4O2S/c1-20(2,3)14-18(25)23-8-10-24(11-9-23)19-21-17(22-27-19)13-15-6-5-7-16(12-15)26-4/h5-7,12H,8-11,13-14H2,1-4H3
InChIKeyLZFWKXCPAQZNJC-UHFFFAOYSA-N
XLogP3.22
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 42665100
3-[(3-methoxyphenyl)methyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 7330849
(2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 42778643
N-cyclopropyl-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 5027741
1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 3615969
2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 5161595
[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4255190
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 3628935
N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 3923300
3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 4174135
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 5037446
N-(3-methoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4541596

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 4638010) is 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one is COc1cccc(Cc2nsc(N3CCN(C(=O)CC(C)(C)C)CC3)n2)c1.
What is the InChIKey of 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is LZFWKXCPAQZNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-20(2,3)14-18(25)23-8-10-24(11-9-23)19-21-17(22-27-19)13-15-6-5-7-16(12-15)26-4/h5-7,12H,8-11,13-14H2,1-4H3.
What are the key properties of 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 388.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 4638010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).