2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride

C31H27Cl3N8O3S2 — CID 25183977

About 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride (PubChem CID 25183977) has the molecular formula C31H27Cl3N8O3S2 and a molecular weight of 730.10 g/mol. Its IUPAC name is 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride.

Molecular Properties

• Compound Name: 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
• PubChem CID: 25183977
• Molecular Formula: C31H27Cl3N8O3S2
• Molecular Weight: 730.10 g/mol
• Exact Mass: 728.07
• IUPAC Name: 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
• SMILES: Cl.Cl.N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@@H](N)Cc2cnc[nH]2)cc1
• InChI: InChI=1S/C31H25ClN8O3S2.2ClH/c32-20-5-1-19(2-6-20)29-39-22(15-44-29)16-45-30-25(13-34)27(24(12-33)28(36)40-30)18-3-7-23(8-4-18)42-9-10-43-31(41)26(35)11-21-14-37-17-38-21;;/h1-8,14-15,17,26H,9-11,16,35H2,(H2,36,40)(H,37,38);2*1H/t26-;;/m0../s1
• InChIKey: PZNMGJGFZJNVSV-ROPHLPQBSA-N
• XLogP: 6.20
• TPSA: 189.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.10
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride?

The IUPAC name of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride (CID 25183977) is 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride.

What is the SMILES notation for 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride?

The canonical SMILES for 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride is Cl.Cl.N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@@H](N)Cc2cnc[nH]2)cc1.

What is the InChIKey of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride?

The InChIKey is PZNMGJGFZJNVSV-ROPHLPQBSA-N. The full InChI is InChI=1S/C31H25ClN8O3S2.2ClH/c32-20-5-1-19(2-6-20)29-39-22(15-44-29)16-45-30-25(13-34)27(24(12-33)28(36)40-30)18-3-7-23(8-4-18)42-9-10-43-31(41)26(35)11-21-14-37-17-38-21;;/h1-8,14-15,17,26H,9-11,16,35H2,(H2,36,40)(H,37,38);2*1H/t26-;;/m0../s1.

What are the key properties of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride?

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride has a molecular weight of 730.10 g/mol, XLogP of 6.20, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride is sourced from PubChem (CID 25183977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).