2-[(3-cyanophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C29H32FN5O3S — CID 1031194

About 2-[(3-cyanophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(3-cyanophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 1031194) has the molecular formula C29H32FN5O3S and a molecular weight of 549.67 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyanophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 1031194
• Molecular Formula: C29H32FN5O3S
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.22
• IUPAC Name: 2-[(3-cyanophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CCN1CCOCC1)C(=O)Nc1cccc(C#N)c1
• InChI: InChI=1S/C29H32FN5O3S/c1-22-9-16-39-27(22)20-35(19-23-5-7-25(30)8-6-23)28(36)21-34(11-10-33-12-14-38-15-13-33)29(37)32-26-4-2-3-24(17-26)18-31/h2-9,16-17H,10-15,19-21H2,1H3,(H,32,37)
• InChIKey: MSPINWWGYNZUJJ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(3-cyanophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 1031194) is 2-[(3-cyanophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(3-cyanophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(3-cyanophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CCN1CCOCC1)C(=O)Nc1cccc(C#N)c1.

What is the InChIKey of 2-[(3-cyanophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is MSPINWWGYNZUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3S/c1-22-9-16-39-27(22)20-35(19-23-5-7-25(30)8-6-23)28(36)21-34(11-10-33-12-14-38-15-13-33)29(37)32-26-4-2-3-24(17-26)18-31/h2-9,16-17H,10-15,19-21H2,1H3,(H,32,37).

What are the key properties of 2-[(3-cyanophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[(3-cyanophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 549.67 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyanophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 1031194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).