1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone

C20H28N4O3S2 — CID 110828277

IUPAC1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
SMILESCC(C)Cc1nnc(NCC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)s1
InChIInChI=1S/C20H28N4O3S2/c1-14(2)12-19-22-23-20(28-19)21-13-18(25)16-4-6-17(7-5-16)29(26,27)24-10-8-15(3)9-11-24/h4-7,14-15H,8-13H2,1-3H3,(H,21,23)
InChIKeyBJBQWGHPYOEAQU-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.45
Rot. Bonds8

About 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone

1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone (PubChem CID 110828277) has the molecular formula C20H28N4O3S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
PubChem CID110828277
Molecular FormulaC20H28N4O3S2
Molecular Weight436.60 g/mol
Exact Mass436.16
IUPAC Name1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
SMILESCC(C)Cc1nnc(NCC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)s1
InChIInChI=1S/C20H28N4O3S2/c1-14(2)12-19-22-23-20(28-19)21-13-18(25)16-4-6-17(7-5-16)29(26,27)24-10-8-15(3)9-11-24/h4-7,14-15H,8-13H2,1-3H3,(H,21,23)
InChIKeyBJBQWGHPYOEAQU-UHFFFAOYSA-N
XLogP3.45
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone with MolForge

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Related Compounds

1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829236
1-(4-acetylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 16548044
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829098
1-(4-methylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 26068233
1-(4-tert-butylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 26068390
2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110827989
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110828288
1-(4-fluorophenyl)-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110825380
1-(3,4-dimethylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 26068346
2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824167
2-(2-fluoroanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824174
2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824215

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone?
The IUPAC name of 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone (CID 110828277) is 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone.
What is the SMILES notation for 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone?
The canonical SMILES for 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone is CC(C)Cc1nnc(NCC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)s1.
What is the InChIKey of 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone?
The InChIKey is BJBQWGHPYOEAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S2/c1-14(2)12-19-22-23-20(28-19)21-13-18(25)16-4-6-17(7-5-16)29(26,27)24-10-8-15(3)9-11-24/h4-7,14-15H,8-13H2,1-3H3,(H,21,23).
What are the key properties of 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone?
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone has a molecular weight of 436.60 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone is sourced from PubChem (CID 110828277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).