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

C25H30N4O5S2 — CID 100799509

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

N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 100799509) has the molecular formula C25H30N4O5S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
• PubChem CID: 100799509
• Molecular Formula: C25H30N4O5S2
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.17
• IUPAC Name: N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
• SMILES: CNc1nc(-c2ccc(OC)c(NC(=O)C3CCN(S(=O)(=O)c4cc(C)ccc4OC)CC3)c2)cs1
• InChI: InChI=1S/C25H30N4O5S2/c1-16-5-7-22(34-4)23(13-16)36(31,32)29-11-9-17(10-12-29)24(30)27-19-14-18(6-8-21(19)33-3)20-15-35-25(26-2)28-20/h5-8,13-15,17H,9-12H2,1-4H3,(H,26,28)(H,27,30)
• InChIKey: LRQZWOLCXCUYSO-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 100799509) is N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide.

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

The canonical SMILES for N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide is CNc1nc(-c2ccc(OC)c(NC(=O)C3CCN(S(=O)(=O)c4cc(C)ccc4OC)CC3)c2)cs1.

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

The InChIKey is LRQZWOLCXCUYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S2/c1-16-5-7-22(34-4)23(13-16)36(31,32)29-11-9-17(10-12-29)24(30)27-19-14-18(6-8-21(19)33-3)20-15-35-25(26-2)28-20/h5-8,13-15,17H,9-12H2,1-4H3,(H,26,28)(H,27,30).

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

N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 100799509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).