N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide

C27H29N5O4S — CID 121071510

About N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide

N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 121071510) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide
• PubChem CID: 121071510
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide
• SMILES: COc1ccc(-c2nc(CCNC(=O)C3CCCN(c4ccc(-c5ccco5)nn4)C3)cs2)cc1OC
• InChI: InChI=1S/C27H29N5O4S/c1-34-23-9-7-18(15-24(23)35-2)27-29-20(17-37-27)11-12-28-26(33)19-5-3-13-32(16-19)25-10-8-21(30-31-25)22-6-4-14-36-22/h4,6-10,14-15,17,19H,3,5,11-13,16H2,1-2H3,(H,28,33)
• InChIKey: KONHMPHSPFVGCH-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 102.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide (CID 121071510) is N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide is COc1ccc(-c2nc(CCNC(=O)C3CCCN(c4ccc(-c5ccco5)nn4)C3)cs2)cc1OC.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide?

The InChIKey is KONHMPHSPFVGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-34-23-9-7-18(15-24(23)35-2)27-29-20(17-37-27)11-12-28-26(33)19-5-3-13-32(16-19)25-10-8-21(30-31-25)22-6-4-14-36-22/h4,6-10,14-15,17,19H,3,5,11-13,16H2,1-2H3,(H,28,33).

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide?

N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 121071510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).