(1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide

C18H34N4O4S — CID 173118417

About (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide

(1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 173118417) has the molecular formula C18H34N4O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
• PubChem CID: 173118417
• Molecular Formula: C18H34N4O4S
• Molecular Weight: 402.56 g/mol
• Exact Mass: 402.23
• IUPAC Name: (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
• SMILES: CC(C)S(=O)(=O)N1CCN(CC(O)CN2[C@@H]3CCC[C@@]2(C(N)=O)CC3)CC1
• InChI: InChI=1S/C18H34N4O4S/c1-14(2)27(25,26)21-10-8-20(9-11-21)12-16(23)13-22-15-4-3-6-18(22,7-5-15)17(19)24/h14-16,23H,3-13H2,1-2H3,(H2,19,24)/t15-,16?,18+/m1/s1
• InChIKey: RDNOMRRFNDMYQS-AGPBCMBSSA-N
• XLogP: -0.42
• TPSA: 107.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.56
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?

The IUPAC name of (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (CID 173118417) is (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.

What is the SMILES notation for (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?

The canonical SMILES for (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is CC(C)S(=O)(=O)N1CCN(CC(O)CN2[C@@H]3CCC[C@@]2(C(N)=O)CC3)CC1.

What is the InChIKey of (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?

The InChIKey is RDNOMRRFNDMYQS-AGPBCMBSSA-N. The full InChI is InChI=1S/C18H34N4O4S/c1-14(2)27(25,26)21-10-8-20(9-11-21)12-16(23)13-22-15-4-3-6-18(22,7-5-15)17(19)24/h14-16,23H,3-13H2,1-2H3,(H2,19,24)/t15-,16?,18+/m1/s1.

What are the key properties of (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?

(1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 402.56 g/mol, XLogP of -0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 173118417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).