methyl N-[5-[4-[(2S)-2-[3-[3-[(dimethylamino)methyl]phenyl]-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate

C29H38N6O5S2 — CID 170425166

About methyl N-[5-[4-[(2S)-2-[3-[3-[(dimethylamino)methyl]phenyl]-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate

methyl N-[5-[4-[(2S)-2-[3-[3-[(dimethylamino)methyl]phenyl]-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate (PubChem CID 170425166) has the molecular formula C29H38N6O5S2 and a molecular weight of 614.79 g/mol. Its IUPAC name is methyl N-[5-[4-[(2S)-2-[3-[3-[(dimethylamino)methyl]phenyl]-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[4-[(2S)-2-[3-[3-[(dimethylamino)methyl]phenyl]-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate
• PubChem CID: 170425166
• Molecular Formula: C29H38N6O5S2
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.23
• IUPAC Name: methyl N-[5-[4-[(2S)-2-[3-[3-[(dimethylamino)methyl]phenyl]-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate
• SMILES: COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)N(C=O)c3cccc(-c4cccc(CN(C)C)c4)c3)CC2)s1
• InChI: InChI=1S/C29H38N6O5S2/c1-21(35(20-36)26-11-7-10-25(17-26)24-9-6-8-23(16-24)19-32(3)4)18-33-12-14-34(15-13-33)42(38,39)27-22(2)30-28(41-27)31-29(37)40-5/h6-11,16-17,20-21H,12-15,18-19H2,1-5H3,(H,30,31,37)/t21-/m0/s1
• InChIKey: OFVXSMRXRIFSLC-NRFANRHFSA-N
• XLogP: 3.72
• TPSA: 115.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[4-[(2S)-2-[3-[3-[(dimethylamino)methyl]phenyl]-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate?

The IUPAC name of methyl N-[5-[4-[(2S)-2-[3-[3-[(dimethylamino)methyl]phenyl]-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate (CID 170425166) is methyl N-[5-[4-[(2S)-2-[3-[3-[(dimethylamino)methyl]phenyl]-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate.

What is the SMILES notation for methyl N-[5-[4-[(2S)-2-[3-[3-[(dimethylamino)methyl]phenyl]-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate?

The canonical SMILES for methyl N-[5-[4-[(2S)-2-[3-[3-[(dimethylamino)methyl]phenyl]-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)N(C=O)c3cccc(-c4cccc(CN(C)C)c4)c3)CC2)s1.

What is the InChIKey of methyl N-[5-[4-[(2S)-2-[3-[3-[(dimethylamino)methyl]phenyl]-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate?

The InChIKey is OFVXSMRXRIFSLC-NRFANRHFSA-N. The full InChI is InChI=1S/C29H38N6O5S2/c1-21(35(20-36)26-11-7-10-25(17-26)24-9-6-8-23(16-24)19-32(3)4)18-33-12-14-34(15-13-33)42(38,39)27-22(2)30-28(41-27)31-29(37)40-5/h6-11,16-17,20-21H,12-15,18-19H2,1-5H3,(H,30,31,37)/t21-/m0/s1.

What are the key properties of methyl N-[5-[4-[(2S)-2-[3-[3-[(dimethylamino)methyl]phenyl]-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate?

methyl N-[5-[4-[(2S)-2-[3-[3-[(dimethylamino)methyl]phenyl]-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 614.79 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[4-[(2S)-2-[3-[3-[(dimethylamino)methyl]phenyl]-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 170425166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).