2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid

C21H24Cl2N6O5S — CID 25223322

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 25223322) has the molecular formula C21H24Cl2N6O5S and a molecular weight of 543.43 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 25223322
• Molecular Formula: C21H24Cl2N6O5S
• Molecular Weight: 543.43 g/mol
• Exact Mass: 542.09
• IUPAC Name: 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid
• SMILES: COCn1ccnc1-c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
• InChI: InChI=1S/C21H24Cl2N6O5S/c1-10-13(22)14(23)15(25-10)19(30)26-11-4-6-28(8-12(11)34-3)21-27-16(17(35-21)20(31)32)18-24-5-7-29(18)9-33-2/h5,7,11-12,25H,4,6,8-9H2,1-3H3,(H,26,30)(H,31,32)/t11-,12+/m1/s1
• InChIKey: HJHYIVAJQXEXCN-NEPJUHHUSA-N
• XLogP: 3.28
• TPSA: 134.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid (CID 25223322) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid is COCn1ccnc1-c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O.

What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is HJHYIVAJQXEXCN-NEPJUHHUSA-N. The full InChI is InChI=1S/C21H24Cl2N6O5S/c1-10-13(22)14(23)15(25-10)19(30)26-11-4-6-28(8-12(11)34-3)21-27-16(17(35-21)20(31)32)18-24-5-7-29(18)9-33-2/h5,7,11-12,25H,4,6,8-9H2,1-3H3,(H,26,30)(H,31,32)/t11-,12+/m1/s1.

What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid?

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 543.43 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(methoxymethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25223322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).