N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide

C25H24N6O2S2 — CID 163560565

About N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide

N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide (PubChem CID 163560565) has the molecular formula C25H24N6O2S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide.

Molecular Properties

• Compound Name: N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide
• PubChem CID: 163560565
• Molecular Formula: C25H24N6O2S2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.14
• IUPAC Name: N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide
• SMILES: O=c1[nH]c2ccc(Nc3ncnc4sc5c(c34)CCC([NH+]([O-])CNCc3ccccc3)C5)cc2s1
• InChI: InChI=1S/C25H24N6O2S2/c32-25-30-19-9-6-16(10-21(19)35-25)29-23-22-18-8-7-17(11-20(18)34-24(22)28-13-27-23)31(33)14-26-12-15-4-2-1-3-5-15/h1-6,9-10,13,17,26,31H,7-8,11-12,14H2,(H,30,32)(H,27,28,29)
• InChIKey: FQWIOGZKCMUTEH-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 110.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide?

The IUPAC name of N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide (CID 163560565) is N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide.

What is the SMILES notation for N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide?

The canonical SMILES for N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide is O=c1[nH]c2ccc(Nc3ncnc4sc5c(c34)CCC([NH+]([O-])CNCc3ccccc3)C5)cc2s1.

What is the InChIKey of N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide?

The InChIKey is FQWIOGZKCMUTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S2/c32-25-30-19-9-6-16(10-21(19)35-25)29-23-22-18-8-7-17(11-20(18)34-24(22)28-13-27-23)31(33)14-26-12-15-4-2-1-3-5-15/h1-6,9-10,13,17,26,31H,7-8,11-12,14H2,(H,30,32)(H,27,28,29).

What are the key properties of N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide?

N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide has a molecular weight of 504.64 g/mol, XLogP of 3.33, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide is sourced from PubChem (CID 163560565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).