3-N-(1-tert-butylsulfanylethyl)-2,4,6-trimethyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine

C28H35N5S2 — CID 59429786

About 3-N-(1-tert-butylsulfanylethyl)-2,4,6-trimethyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine

3-N-(1-tert-butylsulfanylethyl)-2,4,6-trimethyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine (PubChem CID 59429786) has the molecular formula C28H35N5S2 and a molecular weight of 505.76 g/mol. Its IUPAC name is 3-N-(1-tert-butylsulfanylethyl)-2,4,6-trimethyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-(1-tert-butylsulfanylethyl)-2,4,6-trimethyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine
• PubChem CID: 59429786
• Molecular Formula: C28H35N5S2
• Molecular Weight: 505.76 g/mol
• Exact Mass: 505.23
• IUPAC Name: 3-N-(1-tert-butylsulfanylethyl)-2,4,6-trimethyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine
• SMILES: Cc1cn(-c2ccc(-c3csc(Nc4c(C)cc(C)c(NC(C)SC(C)(C)C)c4C)n3)cc2)cn1
• InChI: InChI=1S/C28H35N5S2/c1-17-13-18(2)26(20(4)25(17)30-21(5)35-28(6,7)8)32-27-31-24(15-34-27)22-9-11-23(12-10-22)33-14-19(3)29-16-33/h9-16,21,30H,1-8H3,(H,31,32)
• InChIKey: XDPOICQLMSUSCC-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 54.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.76
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-tert-butylsulfanylethyl)-2,4,6-trimethyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine?

The IUPAC name of 3-N-(1-tert-butylsulfanylethyl)-2,4,6-trimethyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine (CID 59429786) is 3-N-(1-tert-butylsulfanylethyl)-2,4,6-trimethyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine.

What is the SMILES notation for 3-N-(1-tert-butylsulfanylethyl)-2,4,6-trimethyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine?

The canonical SMILES for 3-N-(1-tert-butylsulfanylethyl)-2,4,6-trimethyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine is Cc1cn(-c2ccc(-c3csc(Nc4c(C)cc(C)c(NC(C)SC(C)(C)C)c4C)n3)cc2)cn1.

What is the InChIKey of 3-N-(1-tert-butylsulfanylethyl)-2,4,6-trimethyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine?

The InChIKey is XDPOICQLMSUSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5S2/c1-17-13-18(2)26(20(4)25(17)30-21(5)35-28(6,7)8)32-27-31-24(15-34-27)22-9-11-23(12-10-22)33-14-19(3)29-16-33/h9-16,21,30H,1-8H3,(H,31,32).

What are the key properties of 3-N-(1-tert-butylsulfanylethyl)-2,4,6-trimethyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine?

3-N-(1-tert-butylsulfanylethyl)-2,4,6-trimethyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine has a molecular weight of 505.76 g/mol, XLogP of 8.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(1-tert-butylsulfanylethyl)-2,4,6-trimethyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 59429786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).