4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide

C26H31N3O4S2 — CID 41038006

About 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 41038006) has the molecular formula C26H31N3O4S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 41038006
• Molecular Formula: C26H31N3O4S2
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.18
• IUPAC Name: 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
• SMILES: CCCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)n2)cc1
• InChI: InChI=1S/C26H31N3O4S2/c1-4-13-33-22-9-5-20(6-10-22)24-17-34-26(27-24)28-25(30)21-7-11-23(12-8-21)35(31,32)29-15-18(2)14-19(3)16-29/h5-12,17-19H,4,13-16H2,1-3H3,(H,27,28,30)/t18-,19-/m1/s1
• InChIKey: LCIMFMSWMRJUKQ-RTBURBONSA-N
• XLogP: 5.52
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide (CID 41038006) is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide is CCCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)n2)cc1.

What is the InChIKey of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is LCIMFMSWMRJUKQ-RTBURBONSA-N. The full InChI is InChI=1S/C26H31N3O4S2/c1-4-13-33-22-9-5-20(6-10-22)24-17-34-26(27-24)28-25(30)21-7-11-23(12-8-21)35(31,32)29-15-18(2)14-19(3)16-29/h5-12,17-19H,4,13-16H2,1-3H3,(H,27,28,30)/t18-,19-/m1/s1.

What are the key properties of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 513.69 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 41038006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).