N,3-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;N-[3-[[3-(methylaminosulfanyl)-5-propan-2-ylphenyl]methylamino]propyl]formamide;toluene

C36H49N5O2S2 — CID 143752324

About N,3-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;N-[3-[[3-(methylaminosulfanyl)-5-propan-2-ylphenyl]methylamino]propyl]formamide;toluene

N,3-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;N-[3-[[3-(methylaminosulfanyl)-5-propan-2-ylphenyl]methylamino]propyl]formamide;toluene (PubChem CID 143752324) has the molecular formula C36H49N5O2S2 and a molecular weight of 647.96 g/mol. Its IUPAC name is N,3-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;N-[3-[[3-(methylaminosulfanyl)-5-propan-2-ylphenyl]methylamino]propyl]formamide;toluene.

Molecular Properties

• Compound Name: N,3-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;N-[3-[[3-(methylaminosulfanyl)-5-propan-2-ylphenyl]methylamino]propyl]formamide;toluene
• PubChem CID: 143752324
• Molecular Formula: C36H49N5O2S2
• Molecular Weight: 647.96 g/mol
• Exact Mass: 647.33
• IUPAC Name: N,3-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;N-[3-[[3-(methylaminosulfanyl)-5-propan-2-ylphenyl]methylamino]propyl]formamide;toluene
• SMILES: CNSc1cc(CNCCCNC=O)cc(C(C)C)c1.Cc1cccc(C(=O)N(C)Cc2nc(C)cs2)c1.Cc1ccccc1
• InChI: InChI=1S/C15H25N3OS.C14H16N2OS.C7H8/c1-12(2)14-7-13(8-15(9-14)20-16-3)10-17-5-4-6-18-11-19;1-10-5-4-6-12(7-10)14(17)16(3)8-13-15-11(2)9-18-13;1-7-5-3-2-4-6-7/h7-9,11-12,16-17H,4-6,10H2,1-3H3,(H,18,19);4-7,9H,8H2,1-3H3;2-6H,1H3
• InChIKey: ZNVNDCFFXMVCCR-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.96
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;N-[3-[[3-(methylaminosulfanyl)-5-propan-2-ylphenyl]methylamino]propyl]formamide;toluene?

The IUPAC name of N,3-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;N-[3-[[3-(methylaminosulfanyl)-5-propan-2-ylphenyl]methylamino]propyl]formamide;toluene (CID 143752324) is N,3-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;N-[3-[[3-(methylaminosulfanyl)-5-propan-2-ylphenyl]methylamino]propyl]formamide;toluene.

What is the SMILES notation for N,3-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;N-[3-[[3-(methylaminosulfanyl)-5-propan-2-ylphenyl]methylamino]propyl]formamide;toluene?

The canonical SMILES for N,3-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;N-[3-[[3-(methylaminosulfanyl)-5-propan-2-ylphenyl]methylamino]propyl]formamide;toluene is CNSc1cc(CNCCCNC=O)cc(C(C)C)c1.Cc1cccc(C(=O)N(C)Cc2nc(C)cs2)c1.Cc1ccccc1.

What is the InChIKey of N,3-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;N-[3-[[3-(methylaminosulfanyl)-5-propan-2-ylphenyl]methylamino]propyl]formamide;toluene?

The InChIKey is ZNVNDCFFXMVCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS.C14H16N2OS.C7H8/c1-12(2)14-7-13(8-15(9-14)20-16-3)10-17-5-4-6-18-11-19;1-10-5-4-6-12(7-10)14(17)16(3)8-13-15-11(2)9-18-13;1-7-5-3-2-4-6-7/h7-9,11-12,16-17H,4-6,10H2,1-3H3,(H,18,19);4-7,9H,8H2,1-3H3;2-6H,1H3.

What are the key properties of N,3-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;N-[3-[[3-(methylaminosulfanyl)-5-propan-2-ylphenyl]methylamino]propyl]formamide;toluene?

N,3-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;N-[3-[[3-(methylaminosulfanyl)-5-propan-2-ylphenyl]methylamino]propyl]formamide;toluene has a molecular weight of 647.96 g/mol, XLogP of 7.29, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,3-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;N-[3-[[3-(methylaminosulfanyl)-5-propan-2-ylphenyl]methylamino]propyl]formamide;toluene is sourced from PubChem (CID 143752324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).