N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide

C26H38N6O3S — CID 5113879

About N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide

N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide (PubChem CID 5113879) has the molecular formula C26H38N6O3S and a molecular weight of 514.70 g/mol. Its IUPAC name is N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide
• PubChem CID: 5113879
• Molecular Formula: C26H38N6O3S
• Molecular Weight: 514.70 g/mol
• Exact Mass: 514.27
• IUPAC Name: N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide
• SMILES: CC(C(=O)N(C)CCN(C)C)C1CCC2(C)Cc3sc(NC(=O)c4cnccn4)nc3C(C)C2C1O
• InChI: InChI=1S/C26H38N6O3S/c1-15(24(35)32(6)12-11-31(4)5)17-7-8-26(3)13-19-21(16(2)20(26)22(17)33)29-25(36-19)30-23(34)18-14-27-9-10-28-18/h9-10,14-17,20,22,33H,7-8,11-13H2,1-6H3,(H,29,30,34)
• InChIKey: WZCBPEQHDJSTHW-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.70
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide (CID 5113879) is N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide is CC(C(=O)N(C)CCN(C)C)C1CCC2(C)Cc3sc(NC(=O)c4cnccn4)nc3C(C)C2C1O.

What is the InChIKey of N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide?

The InChIKey is WZCBPEQHDJSTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O3S/c1-15(24(35)32(6)12-11-31(4)5)17-7-8-26(3)13-19-21(16(2)20(26)22(17)33)29-25(36-19)30-23(34)18-14-27-9-10-28-18/h9-10,14-17,20,22,33H,7-8,11-13H2,1-6H3,(H,29,30,34).

What are the key properties of N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide?

N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide has a molecular weight of 514.70 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 5113879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).