N-[4-[3-(1H-benzimidazol-2-yl)propoxy]-3-methoxyphenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride

C29H26ClN5O2S — CID 44532383

About N-[4-[3-(1H-benzimidazol-2-yl)propoxy]-3-methoxyphenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride

N-[4-[3-(1H-benzimidazol-2-yl)propoxy]-3-methoxyphenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride (PubChem CID 44532383) has the molecular formula C29H26ClN5O2S and a molecular weight of 544.08 g/mol. Its IUPAC name is N-[4-[3-(1H-benzimidazol-2-yl)propoxy]-3-methoxyphenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[3-(1H-benzimidazol-2-yl)propoxy]-3-methoxyphenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
• PubChem CID: 44532383
• Molecular Formula: C29H26ClN5O2S
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.15
• IUPAC Name: N-[4-[3-(1H-benzimidazol-2-yl)propoxy]-3-methoxyphenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
• SMILES: COc1cc(Nc2ccnc3cc(-c4nccs4)ccc23)ccc1OCCCc1nc2ccccc2[nH]1.Cl
• InChI: InChI=1S/C29H25N5O2S.ClH/c1-35-27-18-20(9-11-26(27)36-15-4-7-28-33-23-5-2-3-6-24(23)34-28)32-22-12-13-30-25-17-19(8-10-21(22)25)29-31-14-16-37-29;/h2-3,5-6,8-14,16-18H,4,7,15H2,1H3,(H,30,32)(H,33,34);1H
• InChIKey: WGXISTFTJAJYSX-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1H-benzimidazol-2-yl)propoxy]-3-methoxyphenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?

The IUPAC name of N-[4-[3-(1H-benzimidazol-2-yl)propoxy]-3-methoxyphenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride (CID 44532383) is N-[4-[3-(1H-benzimidazol-2-yl)propoxy]-3-methoxyphenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride.

What is the SMILES notation for N-[4-[3-(1H-benzimidazol-2-yl)propoxy]-3-methoxyphenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?

The canonical SMILES for N-[4-[3-(1H-benzimidazol-2-yl)propoxy]-3-methoxyphenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride is COc1cc(Nc2ccnc3cc(-c4nccs4)ccc23)ccc1OCCCc1nc2ccccc2[nH]1.Cl.

What is the InChIKey of N-[4-[3-(1H-benzimidazol-2-yl)propoxy]-3-methoxyphenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?

The InChIKey is WGXISTFTJAJYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2S.ClH/c1-35-27-18-20(9-11-26(27)36-15-4-7-28-33-23-5-2-3-6-24(23)34-28)32-22-12-13-30-25-17-19(8-10-21(22)25)29-31-14-16-37-29;/h2-3,5-6,8-14,16-18H,4,7,15H2,1H3,(H,30,32)(H,33,34);1H.

What are the key properties of N-[4-[3-(1H-benzimidazol-2-yl)propoxy]-3-methoxyphenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?

N-[4-[3-(1H-benzimidazol-2-yl)propoxy]-3-methoxyphenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride has a molecular weight of 544.08 g/mol, XLogP of 7.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(1H-benzimidazol-2-yl)propoxy]-3-methoxyphenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride is sourced from PubChem (CID 44532383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).