5-tert-butyl-3-[[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]sulfonylmethyl]-1,2-oxazole

C18H28N4O3S — CID 129344747

IUPAC5-tert-butyl-3-[[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]sulfonylmethyl]-1,2-oxazole
SMILESCCc1nccn1[C@H]1CCCN(S(=O)(=O)Cc2cc(C(C)(C)C)on2)C1
InChIInChI=1S/C18H28N4O3S/c1-5-17-19-8-10-22(17)15-7-6-9-21(12-15)26(23,24)13-14-11-16(25-20-14)18(2,3)4/h8,10-11,15H,5-7,9,12-13H2,1-4H3/t15-/m0/s1
InChIKeyDMWYGTYVNHUOAO-HNNXBMFYSA-N
MW380.51 g/mol
LogP2.90
Rot. Bonds5

About 5-tert-butyl-3-[[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]sulfonylmethyl]-1,2-oxazole

5-tert-butyl-3-[[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]sulfonylmethyl]-1,2-oxazole (PubChem CID 129344747) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 5-tert-butyl-3-[[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]sulfonylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-tert-butyl-3-[[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]sulfonylmethyl]-1,2-oxazole
PubChem CID129344747
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name5-tert-butyl-3-[[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]sulfonylmethyl]-1,2-oxazole
SMILESCCc1nccn1[C@H]1CCCN(S(=O)(=O)Cc2cc(C(C)(C)C)on2)C1
InChIInChI=1S/C18H28N4O3S/c1-5-17-19-8-10-22(17)15-7-6-9-21(12-15)26(23,24)13-14-11-16(25-20-14)18(2,3)4/h8,10-11,15H,5-7,9,12-13H2,1-4H3/t15-/m0/s1
InChIKeyDMWYGTYVNHUOAO-HNNXBMFYSA-N
XLogP2.90
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]sulfonylmethyl]-1,2-oxazole?
The IUPAC name of 5-tert-butyl-3-[[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]sulfonylmethyl]-1,2-oxazole (CID 129344747) is 5-tert-butyl-3-[[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]sulfonylmethyl]-1,2-oxazole.
What is the SMILES notation for 5-tert-butyl-3-[[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]sulfonylmethyl]-1,2-oxazole?
The canonical SMILES for 5-tert-butyl-3-[[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]sulfonylmethyl]-1,2-oxazole is CCc1nccn1[C@H]1CCCN(S(=O)(=O)Cc2cc(C(C)(C)C)on2)C1.
What is the InChIKey of 5-tert-butyl-3-[[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]sulfonylmethyl]-1,2-oxazole?
The InChIKey is DMWYGTYVNHUOAO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-5-17-19-8-10-22(17)15-7-6-9-21(12-15)26(23,24)13-14-11-16(25-20-14)18(2,3)4/h8,10-11,15H,5-7,9,12-13H2,1-4H3/t15-/m0/s1.
What are the key properties of 5-tert-butyl-3-[[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]sulfonylmethyl]-1,2-oxazole?
5-tert-butyl-3-[[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]sulfonylmethyl]-1,2-oxazole has a molecular weight of 380.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]sulfonylmethyl]-1,2-oxazole is sourced from PubChem (CID 129344747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).