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

C31H27N3O2S2 — CID 18900390

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

2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18900390) has the molecular formula C31H27N3O2S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 18900390
• Molecular Formula: C31H27N3O2S2
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.15
• IUPAC Name: 2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2ccccc2C)c1)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
• InChI: InChI=1S/C31H27N3O2S2/c1-3-28(38-25-13-8-12-24(18-25)32-29(35)26-14-7-4-9-20(26)2)30(36)34-31-33-27(19-37-31)23-16-15-21-10-5-6-11-22(21)17-23/h4-19,28H,3H2,1-2H3,(H,32,35)(H,33,34,36)
• InChIKey: KJZJRXAGQXCGDD-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide (CID 18900390) is 2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide.

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

The canonical SMILES for 2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2ccccc2C)c1)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1.

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

The InChIKey is KJZJRXAGQXCGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O2S2/c1-3-28(38-25-13-8-12-24(18-25)32-29(35)26-14-7-4-9-20(26)2)30(36)34-31-33-27(19-37-31)23-16-15-21-10-5-6-11-22(21)17-23/h4-19,28H,3H2,1-2H3,(H,32,35)(H,33,34,36).

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

2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 537.71 g/mol, XLogP of 8.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18900390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).