N-[[1-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-1,3-thiazolidin-1-ium-2-yl]methyl]acetamide

C24H24Cl2N7O2S+ — CID 172830337

About N-[[1-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-1,3-thiazolidin-1-ium-2-yl]methyl]acetamide

N-[[1-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-1,3-thiazolidin-1-ium-2-yl]methyl]acetamide (PubChem CID 172830337) has the molecular formula C24H24Cl2N7O2S+ and a molecular weight of 545.48 g/mol. Its IUPAC name is N-[[1-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-1,3-thiazolidin-1-ium-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-1,3-thiazolidin-1-ium-2-yl]methyl]acetamide
• PubChem CID: 172830337
• Molecular Formula: C24H24Cl2N7O2S+
• Molecular Weight: 545.48 g/mol
• Exact Mass: 544.11
• IUPAC Name: N-[[1-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-1,3-thiazolidin-1-ium-2-yl]methyl]acetamide
• SMILES: CC(=O)NCC1NCC[S+]1C(=O)c1cc2ncnc(N[C@@H](C)c3nc4ccc(Cl)cc4[nH]3)c2cc1Cl
• InChI: InChI=1S/C24H23Cl2N7O2S/c1-12(22-32-18-4-3-14(25)7-20(18)33-22)31-23-16-8-17(26)15(9-19(16)29-11-30-23)24(35)36-6-5-27-21(36)10-28-13(2)34/h3-4,7-9,11-12,21,27H,5-6,10H2,1-2H3,(H2-,28,29,30,31,32,33,34)/p+1/t12-,21?,36?/m0/s1
• InChIKey: VKUSEKFRMNQHOK-ONMLUTBRSA-O
• XLogP: 3.81
• TPSA: 124.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-1,3-thiazolidin-1-ium-2-yl]methyl]acetamide?

The IUPAC name of N-[[1-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-1,3-thiazolidin-1-ium-2-yl]methyl]acetamide (CID 172830337) is N-[[1-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-1,3-thiazolidin-1-ium-2-yl]methyl]acetamide.

What is the SMILES notation for N-[[1-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-1,3-thiazolidin-1-ium-2-yl]methyl]acetamide?

The canonical SMILES for N-[[1-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-1,3-thiazolidin-1-ium-2-yl]methyl]acetamide is CC(=O)NCC1NCC[S+]1C(=O)c1cc2ncnc(N[C@@H](C)c3nc4ccc(Cl)cc4[nH]3)c2cc1Cl.

What is the InChIKey of N-[[1-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-1,3-thiazolidin-1-ium-2-yl]methyl]acetamide?

The InChIKey is VKUSEKFRMNQHOK-ONMLUTBRSA-O. The full InChI is InChI=1S/C24H23Cl2N7O2S/c1-12(22-32-18-4-3-14(25)7-20(18)33-22)31-23-16-8-17(26)15(9-19(16)29-11-30-23)24(35)36-6-5-27-21(36)10-28-13(2)34/h3-4,7-9,11-12,21,27H,5-6,10H2,1-2H3,(H2-,28,29,30,31,32,33,34)/p+1/t12-,21?,36?/m0/s1.

What are the key properties of N-[[1-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-1,3-thiazolidin-1-ium-2-yl]methyl]acetamide?

N-[[1-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-1,3-thiazolidin-1-ium-2-yl]methyl]acetamide has a molecular weight of 545.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-1,3-thiazolidin-1-ium-2-yl]methyl]acetamide is sourced from PubChem (CID 172830337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).