N-[3-[6-[[3-amino-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide

C35H39N5O4S — CID 123208090

About N-[3-[6-[[3-amino-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide

N-[3-[6-[[3-amino-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (PubChem CID 123208090) has the molecular formula C35H39N5O4S and a molecular weight of 625.80 g/mol. Its IUPAC name is N-[3-[6-[[3-amino-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[3-[6-[[3-amino-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
• PubChem CID: 123208090
• Molecular Formula: C35H39N5O4S
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.27
• IUPAC Name: N-[3-[6-[[3-amino-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Cc2ccc(C(=O)N3CCS(=O)CC3)c(N)c2)n1
• InChI: InChI=1S/C35H39N5O4S/c1-22-26(7-6-8-29(22)38-32(41)24-10-12-25(13-11-24)35(2,3)4)31-21-39(5)34(43)30(37-31)20-23-9-14-27(28(36)19-23)33(42)40-15-17-45(44)18-16-40/h6-14,19,21H,15-18,20,36H2,1-5H3,(H,38,41)
• InChIKey: PETHTEOQZYABPI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 127.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[[3-amino-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?

The IUPAC name of N-[3-[6-[[3-amino-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (CID 123208090) is N-[3-[6-[[3-amino-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[3-[6-[[3-amino-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?

The canonical SMILES for N-[3-[6-[[3-amino-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Cc2ccc(C(=O)N3CCS(=O)CC3)c(N)c2)n1.

What is the InChIKey of N-[3-[6-[[3-amino-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?

The InChIKey is PETHTEOQZYABPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O4S/c1-22-26(7-6-8-29(22)38-32(41)24-10-12-25(13-11-24)35(2,3)4)31-21-39(5)34(43)30(37-31)20-23-9-14-27(28(36)19-23)33(42)40-15-17-45(44)18-16-40/h6-14,19,21H,15-18,20,36H2,1-5H3,(H,38,41).

What are the key properties of N-[3-[6-[[3-amino-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?

N-[3-[6-[[3-amino-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide has a molecular weight of 625.80 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[[3-amino-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 123208090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).