(2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

C28H38ClN7O2 — CID 122192911

About (2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

(2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 122192911) has the molecular formula C28H38ClN7O2 and a molecular weight of 540.11 g/mol. Its IUPAC name is (2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
• PubChem CID: 122192911
• Molecular Formula: C28H38ClN7O2
• Molecular Weight: 540.11 g/mol
• Exact Mass: 539.28
• IUPAC Name: (2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)cc2)no1
• InChI: InChI=1S/C28H37N7O2.ClH/c29-27(30)35-7-1-2-23(35)25-31-24(32-37-25)21-3-5-22(6-4-21)33-8-10-34(11-9-33)26(36)28-15-18-12-19(16-28)14-20(13-18)17-28;/h3-6,18-20,23H,1-2,7-17H2,(H3,29,30);1H/t18?,19?,20?,23-,28?;/m0./s1
• InChIKey: IZTFASSGUMWAKO-YCDUYWSYSA-N
• XLogP: 4.05
• TPSA: 115.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.11
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

The IUPAC name of (2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 122192911) is (2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

What is the SMILES notation for (2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

The canonical SMILES for (2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)cc2)no1.

What is the InChIKey of (2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

The InChIKey is IZTFASSGUMWAKO-YCDUYWSYSA-N. The full InChI is InChI=1S/C28H37N7O2.ClH/c29-27(30)35-7-1-2-23(35)25-31-24(32-37-25)21-3-5-22(6-4-21)33-8-10-34(11-9-33)26(36)28-15-18-12-19(16-28)14-20(13-18)17-28;/h3-6,18-20,23H,1-2,7-17H2,(H3,29,30);1H/t18?,19?,20?,23-,28?;/m0./s1.

What are the key properties of (2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

(2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 540.11 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 122192911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).