2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole

C19H21N3O3S2 — CID 121117253

IUPAC2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
SMILESCc1cccc(CS(=O)(=O)N2CCC(c3nnc(-c4ccsc4)o3)CC2)c1
InChIInChI=1S/C19H21N3O3S2/c1-14-3-2-4-15(11-14)13-27(23,24)22-8-5-16(6-9-22)18-20-21-19(25-18)17-7-10-26-12-17/h2-4,7,10-12,16H,5-6,8-9,13H2,1H3
InChIKeyVHMCIRFNJGUBMY-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.82
Rot. Bonds5

About 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole

2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole (PubChem CID 121117253) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
PubChem CID121117253
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
SMILESCc1cccc(CS(=O)(=O)N2CCC(c3nnc(-c4ccsc4)o3)CC2)c1
InChIInChI=1S/C19H21N3O3S2/c1-14-3-2-4-15(11-14)13-27(23,24)22-8-5-16(6-9-22)18-20-21-19(25-18)17-7-10-26-12-17/h2-4,7,10-12,16H,5-6,8-9,13H2,1H3
InChIKeyVHMCIRFNJGUBMY-UHFFFAOYSA-N
XLogP3.82
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-sulfonamide
CID 121117215
2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 121069594
N-[4-[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 121117210
2-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
CID 92595356
2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
CID 121116702
ethyl 2-[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetate
CID 121116782
2-[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 121116733
2-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
CID 121116704
2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
CID 121116714
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 90542560
2-thiophen-2-yl-1-[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
CID 71793008

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole (CID 121117253) is 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole is Cc1cccc(CS(=O)(=O)N2CCC(c3nnc(-c4ccsc4)o3)CC2)c1.
What is the InChIKey of 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole?
The InChIKey is VHMCIRFNJGUBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-14-3-2-4-15(11-14)13-27(23,24)22-8-5-16(6-9-22)18-20-21-19(25-18)17-7-10-26-12-17/h2-4,7,10-12,16H,5-6,8-9,13H2,1H3.
What are the key properties of 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole?
2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole has a molecular weight of 403.53 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 121117253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).