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

C25H32N6O5S3 — CID 174155644

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

methyl N-[5-[4-[(2S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate (PubChem CID 174155644) has the molecular formula C25H32N6O5S3 and a molecular weight of 592.77 g/mol. Its IUPAC name is methyl N-[5-[4-[(2S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-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-(2,4-dimethyl-1,3-thiazol-5-yl)-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate
• PubChem CID: 174155644
• Molecular Formula: C25H32N6O5S3
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.16
• IUPAC Name: methyl N-[5-[4-[(2S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-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(-c4sc(C)nc4C)c3)CC2)s1
• InChI: InChI=1S/C25H32N6O5S3/c1-16(31(15-32)21-8-6-7-20(13-21)22-17(2)26-19(4)37-22)14-29-9-11-30(12-10-29)39(34,35)23-18(3)27-24(38-23)28-25(33)36-5/h6-8,13,15-16H,9-12,14H2,1-5H3,(H,27,28,33)/t16-/m0/s1
• InChIKey: BLWYTPUCDTZSRJ-INIZCTEOSA-N
• XLogP: 3.73
• TPSA: 125.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(2,4-dimethyl-1,3-thiazol-5-yl)-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-(2,4-dimethyl-1,3-thiazol-5-yl)-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate (CID 174155644) is methyl N-[5-[4-[(2S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-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-(2,4-dimethyl-1,3-thiazol-5-yl)-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-(2,4-dimethyl-1,3-thiazol-5-yl)-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(-c4sc(C)nc4C)c3)CC2)s1.

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

The InChIKey is BLWYTPUCDTZSRJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H32N6O5S3/c1-16(31(15-32)21-8-6-7-20(13-21)22-17(2)26-19(4)37-22)14-29-9-11-30(12-10-29)39(34,35)23-18(3)27-24(38-23)28-25(33)36-5/h6-8,13,15-16H,9-12,14H2,1-5H3,(H,27,28,33)/t16-/m0/s1.

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

methyl N-[5-[4-[(2S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 592.77 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[4-[(2S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-formylanilino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 174155644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).