2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1,3-dimethoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid

C21H27Cl2N5O6S — CID 143277529

About 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1,3-dimethoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid

2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1,3-dimethoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 143277529) has the molecular formula C21H27Cl2N5O6S and a molecular weight of 548.45 g/mol. Its IUPAC name is 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1,3-dimethoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1,3-dimethoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
• PubChem CID: 143277529
• Molecular Formula: C21H27Cl2N5O6S
• Molecular Weight: 548.45 g/mol
• Exact Mass: 547.11
• IUPAC Name: 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1,3-dimethoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
• SMILES: COCC(COC)NC(=O)c1nc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)sc1C(=O)O
• InChI: InChI=1S/C21H27Cl2N5O6S/c1-10-13(22)14(23)15(24-10)18(29)25-11-4-6-28(7-5-11)21-27-16(17(35-21)20(31)32)19(30)26-12(8-33-2)9-34-3/h11-12,24H,4-9H2,1-3H3,(H,25,29)(H,26,30)(H,31,32)
• InChIKey: IDQVFKIOTCLTTC-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 145.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1,3-dimethoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1,3-dimethoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid (CID 143277529) is 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1,3-dimethoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1,3-dimethoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1,3-dimethoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid is COCC(COC)NC(=O)c1nc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)sc1C(=O)O.

What is the InChIKey of 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1,3-dimethoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid?

The InChIKey is IDQVFKIOTCLTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N5O6S/c1-10-13(22)14(23)15(24-10)18(29)25-11-4-6-28(7-5-11)21-27-16(17(35-21)20(31)32)19(30)26-12(8-33-2)9-34-3/h11-12,24H,4-9H2,1-3H3,(H,25,29)(H,26,30)(H,31,32).

What are the key properties of 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1,3-dimethoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid?

2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1,3-dimethoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 548.45 g/mol, XLogP of 2.57, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1,3-dimethoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 143277529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).