4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide

C22H23N3O2S2 — CID 19299009

About 4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide

4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide (PubChem CID 19299009) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 19299009
• Molecular Formula: C22H23N3O2S2
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.12
• IUPAC Name: 4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1nc(C)cs1
• InChI: InChI=1S/C22H23N3O2S2/c1-4-19(21(27)25-22-23-15(3)13-28-22)29-18-7-5-6-17(12-18)24-20(26)16-10-8-14(2)9-11-16/h5-13,19H,4H2,1-3H3,(H,24,26)(H,23,25,27)
• InChIKey: QHIBCPXYYNHWHH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide?

The IUPAC name of 4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide (CID 19299009) is 4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1nc(C)cs1.

What is the InChIKey of 4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide?

The InChIKey is QHIBCPXYYNHWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-4-19(21(27)25-22-23-15(3)13-28-22)29-18-7-5-6-17(12-18)24-20(26)16-10-8-14(2)9-11-16/h5-13,19H,4H2,1-3H3,(H,24,26)(H,23,25,27).

What are the key properties of 4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide?

4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 425.58 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 19299009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).