5-[(1R)-1-cyclohexylsulfonyl-2-methylpropyl]-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole

C22H29N5O3S — CID 99791757

IUPAC5-[(1R)-1-cyclohexylsulfonyl-2-methylpropyl]-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESCc1cc(C)n(-c2ccc(-c3noc([C@@H](C(C)C)S(=O)(=O)C4CCCCC4)n3)cn2)n1
InChIInChI=1S/C22H29N5O3S/c1-14(2)20(31(28,29)18-8-6-5-7-9-18)22-24-21(26-30-22)17-10-11-19(23-13-17)27-16(4)12-15(3)25-27/h10-14,18,20H,5-9H2,1-4H3/t20-/m1/s1
InChIKeyYBKBKGGFHHHBMZ-HXUWFJFHSA-N
MW443.57 g/mol
LogP4.38
Rot. Bonds6

About 5-[(1R)-1-cyclohexylsulfonyl-2-methylpropyl]-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole

5-[(1R)-1-cyclohexylsulfonyl-2-methylpropyl]-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole (PubChem CID 99791757) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 5-[(1R)-1-cyclohexylsulfonyl-2-methylpropyl]-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R)-1-cyclohexylsulfonyl-2-methylpropyl]-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole
PubChem CID99791757
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name5-[(1R)-1-cyclohexylsulfonyl-2-methylpropyl]-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESCc1cc(C)n(-c2ccc(-c3noc([C@@H](C(C)C)S(=O)(=O)C4CCCCC4)n3)cn2)n1
InChIInChI=1S/C22H29N5O3S/c1-14(2)20(31(28,29)18-8-6-5-7-9-18)22-24-21(26-30-22)17-10-11-19(23-13-17)27-16(4)12-15(3)25-27/h10-14,18,20H,5-9H2,1-4H3/t20-/m1/s1
InChIKeyYBKBKGGFHHHBMZ-HXUWFJFHSA-N
XLogP4.38
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-cyclohexylsulfonyl-2-methylpropyl]-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R)-1-cyclohexylsulfonyl-2-methylpropyl]-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole (CID 99791757) is 5-[(1R)-1-cyclohexylsulfonyl-2-methylpropyl]-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R)-1-cyclohexylsulfonyl-2-methylpropyl]-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R)-1-cyclohexylsulfonyl-2-methylpropyl]-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole is Cc1cc(C)n(-c2ccc(-c3noc([C@@H](C(C)C)S(=O)(=O)C4CCCCC4)n3)cn2)n1.
What is the InChIKey of 5-[(1R)-1-cyclohexylsulfonyl-2-methylpropyl]-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is YBKBKGGFHHHBMZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-14(2)20(31(28,29)18-8-6-5-7-9-18)22-24-21(26-30-22)17-10-11-19(23-13-17)27-16(4)12-15(3)25-27/h10-14,18,20H,5-9H2,1-4H3/t20-/m1/s1.
What are the key properties of 5-[(1R)-1-cyclohexylsulfonyl-2-methylpropyl]-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole?
5-[(1R)-1-cyclohexylsulfonyl-2-methylpropyl]-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 443.57 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-cyclohexylsulfonyl-2-methylpropyl]-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 99791757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).