1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-4-carboxamide

C26H32N4O5S2 — CID 100795728

About 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-4-carboxamide

1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-4-carboxamide (PubChem CID 100795728) has the molecular formula C26H32N4O5S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-4-carboxamide
• PubChem CID: 100795728
• Molecular Formula: C26H32N4O5S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.18
• IUPAC Name: 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-4-carboxamide
• SMILES: CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(-c4csc(NC)n4)ccc3OC)CC2)cc1C
• InChI: InChI=1S/C26H32N4O5S2/c1-5-35-23-9-7-20(14-17(23)2)37(32,33)30-12-10-18(11-13-30)25(31)28-21-15-19(6-8-24(21)34-4)22-16-36-26(27-3)29-22/h6-9,14-16,18H,5,10-13H2,1-4H3,(H,27,29)(H,28,31)
• InChIKey: NQXHYZMKBSRBSQ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-4-carboxamide (CID 100795728) is 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-4-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(-c4csc(NC)n4)ccc3OC)CC2)cc1C.

What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-4-carboxamide?

The InChIKey is NQXHYZMKBSRBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S2/c1-5-35-23-9-7-20(14-17(23)2)37(32,33)30-12-10-18(11-13-30)25(31)28-21-15-19(6-8-24(21)34-4)22-16-36-26(27-3)29-22/h6-9,14-16,18H,5,10-13H2,1-4H3,(H,27,29)(H,28,31).

What are the key properties of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-4-carboxamide?

1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-4-carboxamide has a molecular weight of 544.70 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 100795728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).