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

C20H25Cl2N5O5S — CID 167213658

About 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1-methoxypropan-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-methoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 167213658) has the molecular formula C20H25Cl2N5O5S and a molecular weight of 518.42 g/mol. Its IUPAC name is 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1-methoxypropan-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-methoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
• PubChem CID: 167213658
• Molecular Formula: C20H25Cl2N5O5S
• Molecular Weight: 518.42 g/mol
• Exact Mass: 517.10
• IUPAC Name: 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1-methoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
• SMILES: COCC(C)NC(=O)c1nc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)sc1C(=O)O
• InChI: InChI=1S/C20H25Cl2N5O5S/c1-9(8-32-3)23-18(29)15-16(19(30)31)33-20(26-15)27-6-4-11(5-7-27)25-17(28)14-13(22)12(21)10(2)24-14/h9,11,24H,4-8H2,1-3H3,(H,23,29)(H,25,28)(H,30,31)
• InChIKey: MXTVODKAPQQQHU-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 136.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-methoxypropan-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-methoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid (CID 167213658) is 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1-methoxypropan-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-methoxypropan-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-methoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid is COCC(C)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-methoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid?

The InChIKey is MXTVODKAPQQQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O5S/c1-9(8-32-3)23-18(29)15-16(19(30)31)33-20(26-15)27-6-4-11(5-7-27)25-17(28)14-13(22)12(21)10(2)24-14/h9,11,24H,4-8H2,1-3H3,(H,23,29)(H,25,28)(H,30,31).

What are the key properties of 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-(1-methoxypropan-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-methoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 518.42 g/mol, XLogP of 2.95, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-methoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 167213658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).