N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-4-yl]-2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]acetamide

C26H30N6O6S — CID 74224538

About N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-4-yl]-2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]acetamide

N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-4-yl]-2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]acetamide (PubChem CID 74224538) has the molecular formula C26H30N6O6S and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-4-yl]-2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-4-yl]-2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]acetamide
• PubChem CID: 74224538
• Molecular Formula: C26H30N6O6S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.19
• IUPAC Name: N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-4-yl]-2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]acetamide
• SMILES: O=C(CSCC1=NNC(=O)c2ccccc2O1)NC1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CCNCC1
• InChI: InChI=1S/C26H30N6O6S/c33-21(16-39-17-22-29-30-23(34)18-4-1-2-5-19(18)38-22)28-26(7-9-27-10-8-26)25(36)32-13-11-31(12-14-32)24(35)20-6-3-15-37-20/h1-6,15,27H,7-14,16-17H2,(H,28,33)(H,30,34)
• InChIKey: VNKDSXUREFJHFL-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 145.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-4-yl]-2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]acetamide?

The IUPAC name of N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-4-yl]-2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]acetamide (CID 74224538) is N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-4-yl]-2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]acetamide.

What is the SMILES notation for N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-4-yl]-2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]acetamide?

The canonical SMILES for N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-4-yl]-2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]acetamide is O=C(CSCC1=NNC(=O)c2ccccc2O1)NC1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CCNCC1.

What is the InChIKey of N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-4-yl]-2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]acetamide?

The InChIKey is VNKDSXUREFJHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O6S/c33-21(16-39-17-22-29-30-23(34)18-4-1-2-5-19(18)38-22)28-26(7-9-27-10-8-26)25(36)32-13-11-31(12-14-32)24(35)20-6-3-15-37-20/h1-6,15,27H,7-14,16-17H2,(H,28,33)(H,30,34).

What are the key properties of N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-4-yl]-2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]acetamide?

N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-4-yl]-2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]acetamide has a molecular weight of 554.63 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-4-yl]-2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 74224538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).