N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methylsulfanyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C32H34N6S — CID 22018578

About N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methylsulfanyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methylsulfanyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22018578) has the molecular formula C32H34N6S and a molecular weight of 534.73 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methylsulfanyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methylsulfanyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 22018578
• Molecular Formula: C32H34N6S
• Molecular Weight: 534.73 g/mol
• Exact Mass: 534.26
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methylsulfanyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: CSc1ncccc1CNCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
• InChI: InChI=1S/C32H34N6S/c1-39-32-26(9-6-18-35-32)20-33-19-23-13-15-24(16-14-23)21-38(22-30-36-27-10-2-3-11-28(27)37-30)29-12-4-7-25-8-5-17-34-31(25)29/h2-3,5-6,8-11,13-18,29,33H,4,7,12,19-22H2,1H3,(H,36,37)
• InChIKey: CSGHQWSINIIBGS-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.73
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methylsulfanyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methylsulfanyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22018578) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methylsulfanyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methylsulfanyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methylsulfanyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is CSc1ncccc1CNCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methylsulfanyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is CSGHQWSINIIBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6S/c1-39-32-26(9-6-18-35-32)20-33-19-23-13-15-24(16-14-23)21-38(22-30-36-27-10-2-3-11-28(27)37-30)29-12-4-7-25-8-5-17-34-31(25)29/h2-3,5-6,8-11,13-18,29,33H,4,7,12,19-22H2,1H3,(H,36,37).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methylsulfanyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methylsulfanyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 534.73 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methylsulfanyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22018578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).