(2R)-N'-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N-hydroxy-2-methylpiperazine-1-carboximidamide;hydroxylamine;bis(methyl (2R)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboximidothioate)

C65H89Cl3N14O2S2 — CID 159427486

About (2R)-N'-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N-hydroxy-2-methylpiperazine-1-carboximidamide;hydroxylamine;bis(methyl (2R)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboximidothioate)

(2R)-N'-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N-hydroxy-2-methylpiperazine-1-carboximidamide;hydroxylamine;bis(methyl (2R)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboximidothioate) (PubChem CID 159427486) has the molecular formula C65H89Cl3N14O2S2 and a molecular weight of 1269.02 g/mol. Its IUPAC name is (2R)-N'-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N-hydroxy-2-methylpiperazine-1-carboximidamide;hydroxylamine;bis(methyl (2R)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboximidothioate).

Molecular Properties

• Compound Name: (2R)-N'-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N-hydroxy-2-methylpiperazine-1-carboximidamide;hydroxylamine;bis(methyl (2R)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboximidothioate)
• PubChem CID: 159427486
• Molecular Formula: C65H89Cl3N14O2S2
• Molecular Weight: 1269.02 g/mol
• Exact Mass: 1266.58
• IUPAC Name: (2R)-N'-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N-hydroxy-2-methylpiperazine-1-carboximidamide;hydroxylamine;bis(methyl (2R)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboximidothioate)
• SMILES: CS/C(=N\c1ccc(C(C)(C)C)cc1)N1CCN(c2ncccc2Cl)C[C@H]1C.CS/C(=N\c1ccc(C(C)(C)C)cc1)N1CCN(c2ncccc2Cl)C[C@H]1C.C[C@@H]1CN(c2ncccc2Cl)CCN1/C(=N/c1ccc(C(C)(C)C)cc1)NO.NO
• InChI: InChI=1S/2C22H29ClN4S.C21H28ClN5O.H3NO/c2*1-16-15-26(20-19(23)7-6-12-24-20)13-14-27(16)21(28-5)25-18-10-8-17(9-11-18)22(2,3)4;1-15-14-26(19-18(22)6-5-11-23-19)12-13-27(15)20(25-28)24-17-9-7-16(8-10-17)21(2,3)4;1-2/h2*6-12,16H,13-15H2,1-5H3;5-11,15,28H,12-14H2,1-4H3,(H,24,25);2H,1H2/b2*25-21-;;/t2*16-;15-;/m111./s1
• InChIKey: LQNZJYQPKVEYET-QYKNOIKXSA-N
• XLogP: 14.73
• TPSA: 173.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.02
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N-hydroxy-2-methylpiperazine-1-carboximidamide;hydroxylamine;bis(methyl (2R)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboximidothioate)?

The IUPAC name of (2R)-N'-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N-hydroxy-2-methylpiperazine-1-carboximidamide;hydroxylamine;bis(methyl (2R)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboximidothioate) (CID 159427486) is (2R)-N'-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N-hydroxy-2-methylpiperazine-1-carboximidamide;hydroxylamine;bis(methyl (2R)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboximidothioate).

What is the SMILES notation for (2R)-N'-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N-hydroxy-2-methylpiperazine-1-carboximidamide;hydroxylamine;bis(methyl (2R)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboximidothioate)?

The canonical SMILES for (2R)-N'-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N-hydroxy-2-methylpiperazine-1-carboximidamide;hydroxylamine;bis(methyl (2R)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboximidothioate) is CS/C(=N\c1ccc(C(C)(C)C)cc1)N1CCN(c2ncccc2Cl)C[C@H]1C.CS/C(=N\c1ccc(C(C)(C)C)cc1)N1CCN(c2ncccc2Cl)C[C@H]1C.C[C@@H]1CN(c2ncccc2Cl)CCN1/C(=N/c1ccc(C(C)(C)C)cc1)NO.NO.

What is the InChIKey of (2R)-N'-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N-hydroxy-2-methylpiperazine-1-carboximidamide;hydroxylamine;bis(methyl (2R)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboximidothioate)?

The InChIKey is LQNZJYQPKVEYET-QYKNOIKXSA-N. The full InChI is InChI=1S/2C22H29ClN4S.C21H28ClN5O.H3NO/c2*1-16-15-26(20-19(23)7-6-12-24-20)13-14-27(16)21(28-5)25-18-10-8-17(9-11-18)22(2,3)4;1-15-14-26(19-18(22)6-5-11-23-19)12-13-27(15)20(25-28)24-17-9-7-16(8-10-17)21(2,3)4;1-2/h2*6-12,16H,13-15H2,1-5H3;5-11,15,28H,12-14H2,1-4H3,(H,24,25);2H,1H2/b2*25-21-;;/t2*16-;15-;/m111./s1.

What are the key properties of (2R)-N'-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N-hydroxy-2-methylpiperazine-1-carboximidamide;hydroxylamine;bis(methyl (2R)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboximidothioate)?

(2R)-N'-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N-hydroxy-2-methylpiperazine-1-carboximidamide;hydroxylamine;bis(methyl (2R)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboximidothioate) has a molecular weight of 1269.02 g/mol, XLogP of 14.73, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N'-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-N-hydroxy-2-methylpiperazine-1-carboximidamide;hydroxylamine;bis(methyl (2R)-N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboximidothioate) is sourced from PubChem (CID 159427486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).