3,4-dichloro-N-[1-[7-(1-hydroxyethenyl)-1,3-benzothiazol-2-yl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

C21H22Cl2N4O3S — CID 143277571

About 3,4-dichloro-N-[1-[7-(1-hydroxyethenyl)-1,3-benzothiazol-2-yl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

3,4-dichloro-N-[1-[7-(1-hydroxyethenyl)-1,3-benzothiazol-2-yl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 143277571) has the molecular formula C21H22Cl2N4O3S and a molecular weight of 481.41 g/mol. Its IUPAC name is 3,4-dichloro-N-[1-[7-(1-hydroxyethenyl)-1,3-benzothiazol-2-yl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[1-[7-(1-hydroxyethenyl)-1,3-benzothiazol-2-yl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
• PubChem CID: 143277571
• Molecular Formula: C21H22Cl2N4O3S
• Molecular Weight: 481.41 g/mol
• Exact Mass: 480.08
• IUPAC Name: 3,4-dichloro-N-[1-[7-(1-hydroxyethenyl)-1,3-benzothiazol-2-yl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
• SMILES: C=C(O)c1cccc2nc(N3CCC(NC(=O)c4[nH]c(C)c(Cl)c4Cl)C(OC)C3)sc12
• InChI: InChI=1S/C21H22Cl2N4O3S/c1-10-16(22)17(23)18(24-10)20(29)25-13-7-8-27(9-15(13)30-3)21-26-14-6-4-5-12(11(2)28)19(14)31-21/h4-6,13,15,24,28H,2,7-9H2,1,3H3,(H,25,29)
• InChIKey: YYRNCFXLRGELSL-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.41
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[1-[7-(1-hydroxyethenyl)-1,3-benzothiazol-2-yl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?

The IUPAC name of 3,4-dichloro-N-[1-[7-(1-hydroxyethenyl)-1,3-benzothiazol-2-yl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (CID 143277571) is 3,4-dichloro-N-[1-[7-(1-hydroxyethenyl)-1,3-benzothiazol-2-yl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 3,4-dichloro-N-[1-[7-(1-hydroxyethenyl)-1,3-benzothiazol-2-yl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for 3,4-dichloro-N-[1-[7-(1-hydroxyethenyl)-1,3-benzothiazol-2-yl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is C=C(O)c1cccc2nc(N3CCC(NC(=O)c4[nH]c(C)c(Cl)c4Cl)C(OC)C3)sc12.

What is the InChIKey of 3,4-dichloro-N-[1-[7-(1-hydroxyethenyl)-1,3-benzothiazol-2-yl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?

The InChIKey is YYRNCFXLRGELSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O3S/c1-10-16(22)17(23)18(24-10)20(29)25-13-7-8-27(9-15(13)30-3)21-26-14-6-4-5-12(11(2)28)19(14)31-21/h4-6,13,15,24,28H,2,7-9H2,1,3H3,(H,25,29).

What are the key properties of 3,4-dichloro-N-[1-[7-(1-hydroxyethenyl)-1,3-benzothiazol-2-yl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?

3,4-dichloro-N-[1-[7-(1-hydroxyethenyl)-1,3-benzothiazol-2-yl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 481.41 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[1-[7-(1-hydroxyethenyl)-1,3-benzothiazol-2-yl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 143277571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).