ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate

C23H28N4O5S2 — CID 53094671

About ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate (PubChem CID 53094671) has the molecular formula C23H28N4O5S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
• PubChem CID: 53094671
• Molecular Formula: C23H28N4O5S2
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.15
• IUPAC Name: ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2nc3ccc(C)cc3s2)CC1
• InChI: InChI=1S/C23H28N4O5S2/c1-5-32-22(29)19-14(3)24-15(4)20(19)34(30,31)27-10-8-16(9-11-27)21(28)26-23-25-17-7-6-13(2)12-18(17)33-23/h6-7,12,16,24H,5,8-11H2,1-4H3,(H,25,26,28)
• InChIKey: OUEYBZKMEVPMHB-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 121.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate (CID 53094671) is ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2nc3ccc(C)cc3s2)CC1.

What is the InChIKey of ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?

The InChIKey is OUEYBZKMEVPMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S2/c1-5-32-22(29)19-14(3)24-15(4)20(19)34(30,31)27-10-8-16(9-11-27)21(28)26-23-25-17-7-6-13(2)12-18(17)33-23/h6-7,12,16,24H,5,8-11H2,1-4H3,(H,25,26,28).

What are the key properties of ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?

ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate has a molecular weight of 504.63 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 53094671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).