4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide

C25H30N4O4S2 — CID 43974579

About 4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide

4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 43974579) has the molecular formula C25H30N4O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 43974579
• Molecular Formula: C25H30N4O4S2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.17
• IUPAC Name: 4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(Cc4ccc(SC(C)C)cc4)o3)cc2)CC1
• InChI: InChI=1S/C25H30N4O4S2/c1-17(2)34-21-8-4-19(5-9-21)16-23-27-28-25(33-23)26-24(30)20-6-10-22(11-7-20)35(31,32)29-14-12-18(3)13-15-29/h4-11,17-18H,12-16H2,1-3H3,(H,26,28,30)
• InChIKey: KIYLWRXSACOEDZ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?

The IUPAC name of 4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (CID 43974579) is 4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.

What is the SMILES notation for 4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?

The canonical SMILES for 4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(Cc4ccc(SC(C)C)cc4)o3)cc2)CC1.

What is the InChIKey of 4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?

The InChIKey is KIYLWRXSACOEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S2/c1-17(2)34-21-8-4-19(5-9-21)16-23-27-28-25(33-23)26-24(30)20-6-10-22(11-7-20)35(31,32)29-14-12-18(3)13-15-29/h4-11,17-18H,12-16H2,1-3H3,(H,26,28,30).

What are the key properties of 4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?

4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 514.67 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 43974579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).