N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine

C36H51N3S — CID 145326326

About N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine

N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 145326326) has the molecular formula C36H51N3S and a molecular weight of 557.89 g/mol. Its IUPAC name is N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
• PubChem CID: 145326326
• Molecular Formula: C36H51N3S
• Molecular Weight: 557.89 g/mol
• Exact Mass: 557.38
• IUPAC Name: N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
• SMILES: CCCCCCN(/N=C/c1cc(C2CCC(C3CCC(CCC)CC3)CC2)ccc1C)c1nc2ccccc2s1
• InChI: InChI=1S/C36H51N3S/c1-4-6-7-10-24-39(36-38-34-12-8-9-13-35(34)40-36)37-26-33-25-32(17-14-27(33)3)31-22-20-30(21-23-31)29-18-15-28(11-5-2)16-19-29/h8-9,12-14,17,25-26,28-31H,4-7,10-11,15-16,18-24H2,1-3H3/b37-26+
• InChIKey: APBROKXSATWKID-AVLPFNLUSA-N
• XLogP: 10.91
• TPSA: 28.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.89
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The IUPAC name of N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine (CID 145326326) is N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine is CCCCCCN(/N=C/c1cc(C2CCC(C3CCC(CCC)CC3)CC2)ccc1C)c1nc2ccccc2s1.

What is the InChIKey of N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The InChIKey is APBROKXSATWKID-AVLPFNLUSA-N. The full InChI is InChI=1S/C36H51N3S/c1-4-6-7-10-24-39(36-38-34-12-8-9-13-35(34)40-36)37-26-33-25-32(17-14-27(33)3)31-22-20-30(21-23-31)29-18-15-28(11-5-2)16-19-29/h8-9,12-14,17,25-26,28-31H,4-7,10-11,15-16,18-24H2,1-3H3/b37-26+.

What are the key properties of N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 557.89 g/mol, XLogP of 10.91, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 145326326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).