(3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide

C22H42N4O3S — CID 98477675

About (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide

(3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide (PubChem CID 98477675) has the molecular formula C22H42N4O3S and a molecular weight of 442.67 g/mol. Its IUPAC name is (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide
• PubChem CID: 98477675
• Molecular Formula: C22H42N4O3S
• Molecular Weight: 442.67 g/mol
• Exact Mass: 442.30
• IUPAC Name: (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide
• SMILES: C[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCCC[C@@H]3C)C2)C1
• InChI: InChI=1S/C22H42N4O3S/c1-18-14-19(2)16-26(15-18)30(28,29)25-13-6-9-21(17-25)22(27)23-10-7-12-24-11-5-4-8-20(24)3/h18-21H,4-17H2,1-3H3,(H,23,27)/t18-,19+,20-,21-/m0/s1
• InChIKey: GBFDVYUKMCIYNN-WOZUAGRISA-N
• XLogP: 2.30
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.67
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide (CID 98477675) is (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCCC[C@@H]3C)C2)C1.

What is the InChIKey of (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide?

The InChIKey is GBFDVYUKMCIYNN-WOZUAGRISA-N. The full InChI is InChI=1S/C22H42N4O3S/c1-18-14-19(2)16-26(15-18)30(28,29)25-13-6-9-21(17-25)22(27)23-10-7-12-24-11-5-4-8-20(24)3/h18-21H,4-17H2,1-3H3,(H,23,27)/t18-,19+,20-,21-/m0/s1.

What are the key properties of (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide?

(3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide has a molecular weight of 442.67 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 98477675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).