2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 2-[(2-aminoacetyl)amino]acetate;butan-1-amine

C33H35ClN8O4S2 — CID 143752820

About 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 2-[(2-aminoacetyl)amino]acetate;butan-1-amine

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 2-[(2-aminoacetyl)amino]acetate;butan-1-amine (PubChem CID 143752820) has the molecular formula C33H35ClN8O4S2 and a molecular weight of 707.28 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 2-[(2-aminoacetyl)amino]acetate;butan-1-amine.

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 2-[(2-aminoacetyl)amino]acetate;butan-1-amine
• PubChem CID: 143752820
• Molecular Formula: C33H35ClN8O4S2
• Molecular Weight: 707.28 g/mol
• Exact Mass: 706.19
• IUPAC Name: 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 2-[(2-aminoacetyl)amino]acetate;butan-1-amine
• SMILES: CCCCN.N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)CNC(=O)CN)cc1
• InChI: InChI=1S/C29H24ClN7O4S2.C4H11N/c30-19-5-1-18(2-6-19)28-36-20(15-42-28)16-43-29-23(12-32)26(22(11-31)27(34)37-29)17-3-7-21(8-4-17)40-9-10-41-25(39)14-35-24(38)13-33;1-2-3-4-5/h1-8,15H,9-10,13-14,16,33H2,(H2,34,37)(H,35,38);2-5H2,1H3
• InChIKey: SBXQDWSGLGMHPT-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 216.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.28
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 2-[(2-aminoacetyl)amino]acetate;butan-1-amine?

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 2-[(2-aminoacetyl)amino]acetate;butan-1-amine (CID 143752820) is 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 2-[(2-aminoacetyl)amino]acetate;butan-1-amine.

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 2-[(2-aminoacetyl)amino]acetate;butan-1-amine?

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 2-[(2-aminoacetyl)amino]acetate;butan-1-amine is CCCCN.N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)CNC(=O)CN)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 2-[(2-aminoacetyl)amino]acetate;butan-1-amine?

The InChIKey is SBXQDWSGLGMHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN7O4S2.C4H11N/c30-19-5-1-18(2-6-19)28-36-20(15-42-28)16-43-29-23(12-32)26(22(11-31)27(34)37-29)17-3-7-21(8-4-17)40-9-10-41-25(39)14-35-24(38)13-33;1-2-3-4-5/h1-8,15H,9-10,13-14,16,33H2,(H2,34,37)(H,35,38);2-5H2,1H3.

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 2-[(2-aminoacetyl)amino]acetate;butan-1-amine?

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 2-[(2-aminoacetyl)amino]acetate;butan-1-amine has a molecular weight of 707.28 g/mol, XLogP of 4.89, 14 rotatable bonds, 4 hydrogen bond donors, and 13 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 2-[(2-aminoacetyl)amino]acetate;butan-1-amine is sourced from PubChem (CID 143752820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).