3-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;ethane;2-methylpropane

C28H43N5O2S — CID 143076907

About 3-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;ethane;2-methylpropane

3-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;ethane;2-methylpropane (PubChem CID 143076907) has the molecular formula C28H43N5O2S and a molecular weight of 513.75 g/mol. Its IUPAC name is 3-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;ethane;2-methylpropane.

Molecular Properties

• Compound Name: 3-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;ethane;2-methylpropane
• PubChem CID: 143076907
• Molecular Formula: C28H43N5O2S
• Molecular Weight: 513.75 g/mol
• Exact Mass: 513.31
• IUPAC Name: 3-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;ethane;2-methylpropane
• SMILES: CC.CC(C)C.CN(C)C(=O)c1c(C(C)(C)C)ccc(Nc2nsnc2NCc2ccccc2)c1O
• InChI: InChI=1S/C22H27N5O2S.C4H10.C2H6/c1-22(2,3)15-11-12-16(18(28)17(15)21(29)27(4)5)24-20-19(25-30-26-20)23-13-14-9-7-6-8-10-14;1-4(2)3;1-2/h6-12,28H,13H2,1-5H3,(H,23,25)(H,24,26);4H,1-3H3;1-2H3
• InChIKey: FUEYLJXVSCECNT-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.75
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;ethane;2-methylpropane?

The IUPAC name of 3-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;ethane;2-methylpropane (CID 143076907) is 3-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;ethane;2-methylpropane.

What is the SMILES notation for 3-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;ethane;2-methylpropane?

The canonical SMILES for 3-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;ethane;2-methylpropane is CC.CC(C)C.CN(C)C(=O)c1c(C(C)(C)C)ccc(Nc2nsnc2NCc2ccccc2)c1O.

What is the InChIKey of 3-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;ethane;2-methylpropane?

The InChIKey is FUEYLJXVSCECNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S.C4H10.C2H6/c1-22(2,3)15-11-12-16(18(28)17(15)21(29)27(4)5)24-20-19(25-30-26-20)23-13-14-9-7-6-8-10-14;1-4(2)3;1-2/h6-12,28H,13H2,1-5H3,(H,23,25)(H,24,26);4H,1-3H3;1-2H3.

What are the key properties of 3-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;ethane;2-methylpropane?

3-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;ethane;2-methylpropane has a molecular weight of 513.75 g/mol, XLogP of 7.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;ethane;2-methylpropane is sourced from PubChem (CID 143076907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).