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

C25H30N4O5S2 — CID 100801325

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

(3S)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100801325) has the molecular formula C25H30N4O5S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is (3S)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
• PubChem CID: 100801325
• Molecular Formula: C25H30N4O5S2
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.17
• IUPAC Name: (3S)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
• SMILES: CNc1nc(-c2ccc(OC)c(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cc(C)ccc4OC)C3)c2)cs1
• InChI: InChI=1S/C25H30N4O5S2/c1-16-7-9-22(34-4)23(12-16)36(31,32)29-11-5-6-18(14-29)24(30)27-19-13-17(8-10-21(19)33-3)20-15-35-25(26-2)28-20/h7-10,12-13,15,18H,5-6,11,14H2,1-4H3,(H,26,28)(H,27,30)/t18-/m0/s1
• InChIKey: CUKHDELCPIECFL-SFHVURJKSA-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 (3S)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?

The IUPAC name of (3S)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 100801325) is (3S)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide is CNc1nc(-c2ccc(OC)c(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cc(C)ccc4OC)C3)c2)cs1.

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

The InChIKey is CUKHDELCPIECFL-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30N4O5S2/c1-16-7-9-22(34-4)23(12-16)36(31,32)29-11-5-6-18(14-29)24(30)27-19-13-17(8-10-21(19)33-3)20-15-35-25(26-2)28-20/h7-10,12-13,15,18H,5-6,11,14H2,1-4H3,(H,26,28)(H,27,30)/t18-/m0/s1.

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

(3S)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-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 (3S)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100801325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).