N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanamide

C25H34N6O4S — CID 142038998

About N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanamide

N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanamide (PubChem CID 142038998) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanamide.

Molecular Properties

• Compound Name: N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanamide
• PubChem CID: 142038998
• Molecular Formula: C25H34N6O4S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.24
• IUPAC Name: N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanamide
• SMILES: [H]/N=C(C)/C(CNc1nc(C(C)C)cn(C(CC)C(=O)NCC(=O)CSCc2ccccc2)c1=O)=N\O
• InChI: InChI=1S/C25H34N6O4S/c1-5-22(24(33)28-11-19(32)15-36-14-18-9-7-6-8-10-18)31-13-21(16(2)3)29-23(25(31)34)27-12-20(30-35)17(4)26/h6-10,13,16,22,26,35H,5,11-12,14-15H2,1-4H3,(H,27,29)(H,28,33)/b26-17+,30-20-
• InChIKey: BTMVJTHDWBPQDO-LWKLCIDISA-N
• XLogP: 3.22
• TPSA: 149.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanamide?

The IUPAC name of N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanamide (CID 142038998) is N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanamide.

What is the SMILES notation for N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanamide?

The canonical SMILES for N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanamide is [H]/N=C(C)/C(CNc1nc(C(C)C)cn(C(CC)C(=O)NCC(=O)CSCc2ccccc2)c1=O)=N\O.

What is the InChIKey of N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanamide?

The InChIKey is BTMVJTHDWBPQDO-LWKLCIDISA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-5-22(24(33)28-11-19(32)15-36-14-18-9-7-6-8-10-18)31-13-21(16(2)3)29-23(25(31)34)27-12-20(30-35)17(4)26/h6-10,13,16,22,26,35H,5,11-12,14-15H2,1-4H3,(H,27,29)(H,28,33)/b26-17+,30-20-.

What are the key properties of N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanamide?

N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanamide has a molecular weight of 514.65 g/mol, XLogP of 3.22, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanamide is sourced from PubChem (CID 142038998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).