methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate

C19H24ClIN4O5S2 — CID 89441292

About methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 89441292) has the molecular formula C19H24ClIN4O5S2 and a molecular weight of 614.92 g/mol. Its IUPAC name is methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
• PubChem CID: 89441292
• Molecular Formula: C19H24ClIN4O5S2
• Molecular Weight: 614.92 g/mol
• Exact Mass: 613.99
• IUPAC Name: methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1cnc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3CI)C(CS(C)(=O)=O)C2)s1
• InChI: InChI=1S/C19H24ClIN4O5S2/c1-10-15(20)12(6-21)16(23-10)17(26)24-13-4-5-25(8-11(13)9-32(3,28)29)19-22-7-14(31-19)18(27)30-2/h7,11,13,23H,4-6,8-9H2,1-3H3,(H,24,26)
• InChIKey: DBIIDUIJBWOOLU-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 121.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.92
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 89441292) is methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3CI)C(CS(C)(=O)=O)C2)s1.

What is the InChIKey of methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?

The InChIKey is DBIIDUIJBWOOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClIN4O5S2/c1-10-15(20)12(6-21)16(23-10)17(26)24-13-4-5-25(8-11(13)9-32(3,28)29)19-22-7-14(31-19)18(27)30-2/h7,11,13,23H,4-6,8-9H2,1-3H3,(H,24,26).

What are the key properties of methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?

methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 614.92 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 89441292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).