4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide

C23H29N3O2S2 — CID 56561668

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide (PubChem CID 56561668) has the molecular formula C23H29N3O2S2 and a molecular weight of 443.64 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide
• PubChem CID: 56561668
• Molecular Formula: C23H29N3O2S2
• Molecular Weight: 443.64 g/mol
• Exact Mass: 443.17
• IUPAC Name: 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide
• SMILES: O=C(CCC(=O)N1CCSc2ccccc21)NCC1CCN(Cc2cccs2)CC1
• InChI: InChI=1S/C23H29N3O2S2/c27-22(7-8-23(28)26-13-15-30-21-6-2-1-5-20(21)26)24-16-18-9-11-25(12-10-18)17-19-4-3-14-29-19/h1-6,14,18H,7-13,15-17H2,(H,24,27)
• InChIKey: HLVMMPUCICZNLZ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.64
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide?

The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide (CID 56561668) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide.

What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide?

The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide is O=C(CCC(=O)N1CCSc2ccccc21)NCC1CCN(Cc2cccs2)CC1.

What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide?

The InChIKey is HLVMMPUCICZNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S2/c27-22(7-8-23(28)26-13-15-30-21-6-2-1-5-20(21)26)24-16-18-9-11-25(12-10-18)17-19-4-3-14-29-19/h1-6,14,18H,7-13,15-17H2,(H,24,27).

What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide?

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide has a molecular weight of 443.64 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide is sourced from PubChem (CID 56561668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).