ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate

C23H29Cl2N5O6S — CID 59406931

About ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate

ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate (PubChem CID 59406931) has the molecular formula C23H29Cl2N5O6S and a molecular weight of 574.49 g/mol. Its IUPAC name is ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate
• PubChem CID: 59406931
• Molecular Formula: C23H29Cl2N5O6S
• Molecular Weight: 574.49 g/mol
• Exact Mass: 573.12
• IUPAC Name: ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)sc1C(=O)N1CCOCC1
• InChI: InChI=1S/C23H29Cl2N5O6S/c1-4-36-22(33)18-19(21(32)29-7-9-35-10-8-29)37-23(28-18)30-6-5-13(14(11-30)34-3)27-20(31)17-16(25)15(24)12(2)26-17/h13-14,26H,4-11H2,1-3H3,(H,27,31)
• InChIKey: VOQIUSQJGGEXEO-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 126.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.49
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate (CID 59406931) is ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)sc1C(=O)N1CCOCC1.

What is the InChIKey of ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate?

The InChIKey is VOQIUSQJGGEXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N5O6S/c1-4-36-22(33)18-19(21(32)29-7-9-35-10-8-29)37-23(28-18)30-6-5-13(14(11-30)34-3)27-20(31)17-16(25)15(24)12(2)26-17/h13-14,26H,4-11H2,1-3H3,(H,27,31).

What are the key properties of ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate?

ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate has a molecular weight of 574.49 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59406931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).