piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone

C23H26N2O3S — CID 17466523

About piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone

piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone (PubChem CID 17466523) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone.

Molecular Properties

• Compound Name: piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
• PubChem CID: 17466523
• Molecular Formula: C23H26N2O3S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.17
• IUPAC Name: piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
• SMILES: O=C(C1CN(C(=O)c2cc3c(s2)CCCC3)c2ccccc2O1)N1CCCCC1
• InChI: InChI=1S/C23H26N2O3S/c26-22(24-12-6-1-7-13-24)19-15-25(17-9-3-4-10-18(17)28-19)23(27)21-14-16-8-2-5-11-20(16)29-21/h3-4,9-10,14,19H,1-2,5-8,11-13,15H2
• InChIKey: VGJLUFBMGQDBOA-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?

The IUPAC name of piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone (CID 17466523) is piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone.

What is the SMILES notation for piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?

The canonical SMILES for piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone is O=C(C1CN(C(=O)c2cc3c(s2)CCCC3)c2ccccc2O1)N1CCCCC1.

What is the InChIKey of piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?

The InChIKey is VGJLUFBMGQDBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c26-22(24-12-6-1-7-13-24)19-15-25(17-9-3-4-10-18(17)28-19)23(27)21-14-16-8-2-5-11-20(16)29-21/h3-4,9-10,14,19H,1-2,5-8,11-13,15H2.

What are the key properties of piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?

piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone has a molecular weight of 410.54 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone is sourced from PubChem (CID 17466523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).