4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide

C22H24N4O2S2 — CID 139370757

About 4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide

4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (PubChem CID 139370757) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
• PubChem CID: 139370757
• Molecular Formula: C22H24N4O2S2
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.13
• IUPAC Name: 4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
• SMILES: CSCCC(NC(=O)c1ccc(CN)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C22H24N4O2S2/c1-29-12-11-18(24-20(27)17-9-7-15(13-23)8-10-17)21(28)26-22-25-19(14-30-22)16-5-3-2-4-6-16/h2-10,14,18H,11-13,23H2,1H3,(H,24,27)(H,25,26,28)
• InChIKey: WKVKWFQARADQAG-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 97.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?

The IUPAC name of 4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (CID 139370757) is 4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.

What is the SMILES notation for 4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?

The canonical SMILES for 4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is CSCCC(NC(=O)c1ccc(CN)cc1)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of 4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?

The InChIKey is WKVKWFQARADQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-29-12-11-18(24-20(27)17-9-7-15(13-23)8-10-17)21(28)26-22-25-19(14-30-22)16-5-3-2-4-6-16/h2-10,14,18H,11-13,23H2,1H3,(H,24,27)(H,25,26,28).

What are the key properties of 4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?

4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide has a molecular weight of 440.59 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 139370757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).