4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide

C21H27N3OS3 — CID 42929667

About 4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide

4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 42929667) has the molecular formula C21H27N3OS3 and a molecular weight of 433.67 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 42929667
• Molecular Formula: C21H27N3OS3
• Molecular Weight: 433.67 g/mol
• Exact Mass: 433.13
• IUPAC Name: 4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
• SMILES: CC1CCCN(Cc2csc(NC(=O)c3ccc(C4SCCCS4)cc3)n2)C1
• InChI: InChI=1S/C21H27N3OS3/c1-15-4-2-9-24(12-15)13-18-14-28-21(22-18)23-19(25)16-5-7-17(8-6-16)20-26-10-3-11-27-20/h5-8,14-15,20H,2-4,9-13H2,1H3,(H,22,23,25)
• InChIKey: LPMFHYFBJPQQBP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide (CID 42929667) is 4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide is CC1CCCN(Cc2csc(NC(=O)c3ccc(C4SCCCS4)cc3)n2)C1.

What is the InChIKey of 4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is LPMFHYFBJPQQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS3/c1-15-4-2-9-24(12-15)13-18-14-28-21(22-18)23-19(25)16-5-7-17(8-6-16)20-26-10-3-11-27-20/h5-8,14-15,20H,2-4,9-13H2,1H3,(H,22,23,25).

What are the key properties of 4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide?

4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 433.67 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 42929667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).