2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole

C18H25N3O3S2 — CID 51867889

IUPAC2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole
SMILESCCCCS(=O)(=O)N1CCC[C@@H](c2nnc(-c3ccc(OC)cc3)s2)C1
InChIInChI=1S/C18H25N3O3S2/c1-3-4-12-26(22,23)21-11-5-6-15(13-21)18-20-19-17(25-18)14-7-9-16(24-2)10-8-14/h7-10,15H,3-6,11-13H2,1-2H3/t15-/m1/s1
InChIKeyPUICCOVQPAAYSL-OAHLLOKOSA-N
MW395.55 g/mol
LogP3.52
Rot. Bonds7

About 2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole

2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole (PubChem CID 51867889) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole
PubChem CID51867889
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC Name2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole
SMILESCCCCS(=O)(=O)N1CCC[C@@H](c2nnc(-c3ccc(OC)cc3)s2)C1
InChIInChI=1S/C18H25N3O3S2/c1-3-4-12-26(22,23)21-11-5-6-15(13-21)18-20-19-17(25-18)14-7-9-16(24-2)10-8-14/h7-10,15H,3-6,11-13H2,1-2H3/t15-/m1/s1
InChIKeyPUICCOVQPAAYSL-OAHLLOKOSA-N
XLogP3.52
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole with MolForge

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Related Compounds

1-[(3R)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]ethanone
CID 51867849
(3R)-N-ethyl-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 51867910
3-(4-methoxyphenyl)-5-[(3R)-1-propylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1456310
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133187702
1-butylsulfonyl-3-(1-methylpyrazol-3-yl)piperidine
CID 121188649
(3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane
CID 100713738
3-(3-methoxyphenyl)-5-(1-propylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 649557
1-butylsulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 42763286
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 133219294
2-(1-butylsulfonylpiperidin-3-yl)-5-methyl-1H-indole
CID 113088698
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110359182
5-(1-ethylsulfonylpiperidin-3-yl)-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816671

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole (CID 51867889) is 2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole is CCCCS(=O)(=O)N1CCC[C@@H](c2nnc(-c3ccc(OC)cc3)s2)C1.
What is the InChIKey of 2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole?
The InChIKey is PUICCOVQPAAYSL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-3-4-12-26(22,23)21-11-5-6-15(13-21)18-20-19-17(25-18)14-7-9-16(24-2)10-8-14/h7-10,15H,3-6,11-13H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole?
2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole has a molecular weight of 395.55 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-butylsulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 51867889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).