N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide

C21H21N3O2S2 — CID 18899156

About N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide

N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide (PubChem CID 18899156) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide.

Molecular Properties

• Compound Name: N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide
• PubChem CID: 18899156
• Molecular Formula: C21H21N3O2S2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.11
• IUPAC Name: N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide
• SMILES: CCCC(=O)Nc1cccc(SCC(=O)Nc2nc(-c3ccccc3)cs2)c1
• InChI: InChI=1S/C21H21N3O2S2/c1-2-7-19(25)22-16-10-6-11-17(12-16)27-14-20(26)24-21-23-18(13-28-21)15-8-4-3-5-9-15/h3-6,8-13H,2,7,14H2,1H3,(H,22,25)(H,23,24,26)
• InChIKey: JTHXLLUXOFIEER-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide?

The IUPAC name of N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide (CID 18899156) is N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide.

What is the SMILES notation for N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide?

The canonical SMILES for N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide is CCCC(=O)Nc1cccc(SCC(=O)Nc2nc(-c3ccccc3)cs2)c1.

What is the InChIKey of N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide?

The InChIKey is JTHXLLUXOFIEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-2-7-19(25)22-16-10-6-11-17(12-16)27-14-20(26)24-21-23-18(13-28-21)15-8-4-3-5-9-15/h3-6,8-13H,2,7,14H2,1H3,(H,22,25)(H,23,24,26).

What are the key properties of N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide?

N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide has a molecular weight of 411.55 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 18899156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).