3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde

C48H77FN8O7S2 — CID 170575517

About 3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde

3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde (PubChem CID 170575517) has the molecular formula C48H77FN8O7S2 and a molecular weight of 961.32 g/mol. Its IUPAC name is 3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde
• PubChem CID: 170575517
• Molecular Formula: C48H77FN8O7S2
• Molecular Weight: 961.32 g/mol
• Exact Mass: 960.53
• IUPAC Name: 3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde
• SMILES: CN1CCCC1C=O.CNC.CNC(C=O)C(C)(C)SCCOCCOCCN1CCN(C(=O)c2ccc(N)c(OC)c2)CC1.CNCc1ccc(-c2scnc2C)cc1.O=CC1(F)CC1
• InChI: InChI=1S/C24H40N4O5S.C12H14N2S.C6H11NO.C4H5FO.C2H7N/c1-24(2,22(18-29)26-3)34-16-15-33-14-13-32-12-11-27-7-9-28(10-8-27)23(30)19-5-6-20(25)21(17-19)31-4;1-9-12(15-8-14-9)11-5-3-10(4-6-11)7-13-2;1-7-4-2-3-6(7)5-8;5-4(3-6)1-2-4;1-3-2/h5-6,17-18,22,26H,7-16,25H2,1-4H3;3-6,8,13H,7H2,1-2H3;5-6H,2-4H2,1H3;3H,1-2H2;3H,1-2H3
• InChIKey: WMKCNIYOFUCMEJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 180.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.32
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde?

The IUPAC name of 3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde (CID 170575517) is 3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde.

What is the SMILES notation for 3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde?

The canonical SMILES for 3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde is CN1CCCC1C=O.CNC.CNC(C=O)C(C)(C)SCCOCCOCCN1CCN(C(=O)c2ccc(N)c(OC)c2)CC1.CNCc1ccc(-c2scnc2C)cc1.O=CC1(F)CC1.

What is the InChIKey of 3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde?

The InChIKey is WMKCNIYOFUCMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O5S.C12H14N2S.C6H11NO.C4H5FO.C2H7N/c1-24(2,22(18-29)26-3)34-16-15-33-14-13-32-12-11-27-7-9-28(10-8-27)23(30)19-5-6-20(25)21(17-19)31-4;1-9-12(15-8-14-9)11-5-3-10(4-6-11)7-13-2;1-7-4-2-3-6(7)5-8;5-4(3-6)1-2-4;1-3-2/h5-6,17-18,22,26H,7-16,25H2,1-4H3;3-6,8,13H,7H2,1-2H3;5-6H,2-4H2,1H3;3H,1-2H2;3H,1-2H3.

What are the key properties of 3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde?

3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde has a molecular weight of 961.32 g/mol, XLogP of 5.01, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 170575517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).