2-[2-[4-(azocane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(1,4-diazepane-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide

C104H102Br2Cl2N18O8S — CID 158759897

About 2-[2-[4-(azocane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(1,4-diazepane-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide

2-[2-[4-(azocane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(1,4-diazepane-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide (PubChem CID 158759897) has the molecular formula C104H102Br2Cl2N18O8S and a molecular weight of 1994.86 g/mol. Its IUPAC name is 2-[2-[4-(azocane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(1,4-diazepane-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-[4-(azocane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(1,4-diazepane-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide
• PubChem CID: 158759897
• Molecular Formula: C104H102Br2Cl2N18O8S
• Molecular Weight: 1994.86 g/mol
• Exact Mass: 1990.56
• IUPAC Name: 2-[2-[4-(azocane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(1,4-diazepane-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCNCC1.[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCSCC1.[H]/N=C(\c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCNCC1.[H]/N=C(\c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCCCC1
• InChI: InChI=1S/C28H29ClN4O2.C26H26BrN5O2.C25H24BrN5O2.C25H23ClN4O2S/c29-23-14-15-26(31-19-23)32-28(35)24-9-5-4-8-22(24)18-25(34)20-10-12-21(13-11-20)27(30)33-16-6-2-1-3-7-17-33;27-21-10-11-24(30-17-21)31-26(34)22-5-2-1-4-20(22)16-23(33)18-6-8-19(9-7-18)25(28)32-14-3-12-29-13-15-32;26-20-9-10-23(29-16-20)30-25(33)21-4-2-1-3-19(21)15-22(32)17-5-7-18(8-6-17)24(27)31-13-11-28-12-14-31;26-20-9-10-23(28-16-20)29-25(32)21-4-2-1-3-19(21)15-22(31)17-5-7-18(8-6-17)24(27)30-11-13-33-14-12-30/h4-5,8-15,19,30H,1-3,6-7,16-18H2,(H,31,32,35);1-2,4-11,17,28-29H,3,12-16H2,(H,30,31,34);1-10,16,27-28H,11-15H2,(H,29,30,33);1-10,16,27H,11-15H2,(H,28,29,32)/b30-27+;28-25+;2*27-24-
• InChIKey: IONLGXTUGUHDFY-XTGFEFAUSA-N
• XLogP: 18.69
• TPSA: 368.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1994.86
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(azocane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(1,4-diazepane-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide?

The IUPAC name of 2-[2-[4-(azocane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(1,4-diazepane-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide (CID 158759897) is 2-[2-[4-(azocane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(1,4-diazepane-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide.

What is the SMILES notation for 2-[2-[4-(azocane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(1,4-diazepane-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide?

The canonical SMILES for 2-[2-[4-(azocane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(1,4-diazepane-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide is [H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCNCC1.[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCSCC1.[H]/N=C(\c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCNCC1.[H]/N=C(\c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCCCC1.

What is the InChIKey of 2-[2-[4-(azocane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(1,4-diazepane-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide?

The InChIKey is IONLGXTUGUHDFY-XTGFEFAUSA-N. The full InChI is InChI=1S/C28H29ClN4O2.C26H26BrN5O2.C25H24BrN5O2.C25H23ClN4O2S/c29-23-14-15-26(31-19-23)32-28(35)24-9-5-4-8-22(24)18-25(34)20-10-12-21(13-11-20)27(30)33-16-6-2-1-3-7-17-33;27-21-10-11-24(30-17-21)31-26(34)22-5-2-1-4-20(22)16-23(33)18-6-8-19(9-7-18)25(28)32-14-3-12-29-13-15-32;26-20-9-10-23(29-16-20)30-25(33)21-4-2-1-3-19(21)15-22(32)17-5-7-18(8-6-17)24(27)31-13-11-28-12-14-31;26-20-9-10-23(28-16-20)29-25(32)21-4-2-1-3-19(21)15-22(31)17-5-7-18(8-6-17)24(27)30-11-13-33-14-12-30/h4-5,8-15,19,30H,1-3,6-7,16-18H2,(H,31,32,35);1-2,4-11,17,28-29H,3,12-16H2,(H,30,31,34);1-10,16,27-28H,11-15H2,(H,29,30,33);1-10,16,27H,11-15H2,(H,28,29,32)/b30-27+;28-25+;2*27-24-.

What are the key properties of 2-[2-[4-(azocane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(1,4-diazepane-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide?

2-[2-[4-(azocane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(1,4-diazepane-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide has a molecular weight of 1994.86 g/mol, XLogP of 18.69, 24 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(azocane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(1,4-diazepane-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 158759897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).