1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(2H-isoindol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;methane

C38H39N9O4S2 — CID 160544600

About 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(2H-isoindol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;methane

1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(2H-isoindol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;methane (PubChem CID 160544600) has the molecular formula C38H39N9O4S2 and a molecular weight of 749.92 g/mol. Its IUPAC name is 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(2H-isoindol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;methane.

Molecular Properties

• Compound Name: 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(2H-isoindol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;methane
• PubChem CID: 160544600
• Molecular Formula: C38H39N9O4S2
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.26
• IUPAC Name: 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(2H-isoindol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;methane
• SMILES: C.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4[nH]ncc4c3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4c[nH]cc4c3)o2)c1
• InChI: InChI=1S/C19H18N4O2S.C18H17N5O2S.CH4/c1-26(2,24)23-17-5-3-4-16(9-17)22-19-21-12-18(25-19)13-6-7-14-10-20-11-15(14)8-13;1-26(2,24)23-15-5-3-4-14(9-15)21-18-19-11-17(25-18)12-6-7-16-13(8-12)10-20-22-16;/h3-12,20H,1H2,2H3,(H,21,22)(H,23,24);3-11H,1H2,2H3,(H,19,21)(H,20,22)(H,23,24);1H4
• InChIKey: QXGGYXLKDCASDV-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 178.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(2H-isoindol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;methane?

The IUPAC name of 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(2H-isoindol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;methane (CID 160544600) is 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(2H-isoindol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;methane.

What is the SMILES notation for 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(2H-isoindol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;methane?

The canonical SMILES for 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(2H-isoindol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;methane is C.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4[nH]ncc4c3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4c[nH]cc4c3)o2)c1.

What is the InChIKey of 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(2H-isoindol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;methane?

The InChIKey is QXGGYXLKDCASDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S.C18H17N5O2S.CH4/c1-26(2,24)23-17-5-3-4-16(9-17)22-19-21-12-18(25-19)13-6-7-14-10-20-11-15(14)8-13;1-26(2,24)23-15-5-3-4-14(9-15)21-18-19-11-17(25-18)12-6-7-16-13(8-12)10-20-22-16;/h3-12,20H,1H2,2H3,(H,21,22)(H,23,24);3-11H,1H2,2H3,(H,19,21)(H,20,22)(H,23,24);1H4.

What are the key properties of 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(2H-isoindol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;methane?

1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(2H-isoindol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;methane has a molecular weight of 749.92 g/mol, XLogP of 8.51, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(2H-isoindol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;methane is sourced from PubChem (CID 160544600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).