(6S,9aS)-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-6-[4-(sulfamoylamino)butyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C29H36N8O5S2 — CID 59567828

About (6S,9aS)-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-6-[4-(sulfamoylamino)butyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-6-[4-(sulfamoylamino)butyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 59567828) has the molecular formula C29H36N8O5S2 and a molecular weight of 640.79 g/mol. Its IUPAC name is (6S,9aS)-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-6-[4-(sulfamoylamino)butyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-6-[4-(sulfamoylamino)butyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 59567828
• Molecular Formula: C29H36N8O5S2
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.23
• IUPAC Name: (6S,9aS)-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-6-[4-(sulfamoylamino)butyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=CCN1CC(=O)N2[C@@H](CCCCNS(N)(=O)=O)C(=O)N(Cc3cccc4scnc34)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C29H36N8O5S2/c1-2-15-35-19-26(38)36-23(12-6-7-14-33-44(30,41)42)28(39)34(17-22-11-8-13-24-27(22)32-20-43-24)18-25(36)37(35)29(40)31-16-21-9-4-3-5-10-21/h2-5,8-11,13,20,23,25,33H,1,6-7,12,14-19H2,(H,31,40)(H2,30,41,42)/t23-,25-/m0/s1
• InChIKey: LRJOMJMKVISSFP-ZCYQVOJMSA-N
• XLogP: 1.75
• TPSA: 161.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-6-[4-(sulfamoylamino)butyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-6-[4-(sulfamoylamino)butyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 59567828) is (6S,9aS)-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-6-[4-(sulfamoylamino)butyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-6-[4-(sulfamoylamino)butyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-6-[4-(sulfamoylamino)butyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2[C@@H](CCCCNS(N)(=O)=O)C(=O)N(Cc3cccc4scnc34)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-6-[4-(sulfamoylamino)butyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is LRJOMJMKVISSFP-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H36N8O5S2/c1-2-15-35-19-26(38)36-23(12-6-7-14-33-44(30,41)42)28(39)34(17-22-11-8-13-24-27(22)32-20-43-24)18-25(36)37(35)29(40)31-16-21-9-4-3-5-10-21/h2-5,8-11,13,20,23,25,33H,1,6-7,12,14-19H2,(H,31,40)(H2,30,41,42)/t23-,25-/m0/s1.

What are the key properties of (6S,9aS)-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-6-[4-(sulfamoylamino)butyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-6-[4-(sulfamoylamino)butyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 640.79 g/mol, XLogP of 1.75, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-6-[4-(sulfamoylamino)butyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 59567828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).