2-cyclobutyl-5-[5-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,3,4-oxadiazole

C16H21N3O4S — CID 95103469

IUPAC2-cyclobutyl-5-[5-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,3,4-oxadiazole
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nnc(C4CCC4)o3)o2)C1
InChIInChI=1S/C16H21N3O4S/c1-11-4-3-9-19(10-11)24(20,21)14-8-7-13(22-14)16-18-17-15(23-16)12-5-2-6-12/h7-8,11-12H,2-6,9-10H2,1H3/t11-/m0/s1
InChIKeyHQDMTHDVTIDINN-NSHDSACASA-N
MW351.43 g/mol
LogP3.02
Rot. Bonds4

About 2-cyclobutyl-5-[5-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,3,4-oxadiazole

2-cyclobutyl-5-[5-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,3,4-oxadiazole (PubChem CID 95103469) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-cyclobutyl-5-[5-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-cyclobutyl-5-[5-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,3,4-oxadiazole
PubChem CID95103469
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name2-cyclobutyl-5-[5-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,3,4-oxadiazole
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nnc(C4CCC4)o3)o2)C1
InChIInChI=1S/C16H21N3O4S/c1-11-4-3-9-19(10-11)24(20,21)14-8-7-13(22-14)16-18-17-15(23-16)12-5-2-6-12/h7-8,11-12H,2-6,9-10H2,1H3/t11-/m0/s1
InChIKeyHQDMTHDVTIDINN-NSHDSACASA-N
XLogP3.02
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-[5-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-cyclobutyl-5-[5-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,3,4-oxadiazole (CID 95103469) is 2-cyclobutyl-5-[5-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-cyclobutyl-5-[5-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-cyclobutyl-5-[5-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,3,4-oxadiazole is C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nnc(C4CCC4)o3)o2)C1.
What is the InChIKey of 2-cyclobutyl-5-[5-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,3,4-oxadiazole?
The InChIKey is HQDMTHDVTIDINN-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-11-4-3-9-19(10-11)24(20,21)14-8-7-13(22-14)16-18-17-15(23-16)12-5-2-6-12/h7-8,11-12H,2-6,9-10H2,1H3/t11-/m0/s1.
What are the key properties of 2-cyclobutyl-5-[5-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,3,4-oxadiazole?
2-cyclobutyl-5-[5-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,3,4-oxadiazole has a molecular weight of 351.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-[5-[(3S)-3-methylpiperidin-1-yl]sulfonylfuran-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 95103469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).