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

C28H27N3O3S2 — CID 18899613

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

3-methoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18899613) has the molecular formula C28H27N3O3S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 3-methoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 18899613
• Molecular Formula: C28H27N3O3S2
• Molecular Weight: 517.68 g/mol
• Exact Mass: 517.15
• IUPAC Name: 3-methoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)Nc1nc(-c2ccc(C)cc2)cs1
• InChI: InChI=1S/C28H27N3O3S2/c1-4-25(27(33)31-28-30-24(17-35-28)19-13-11-18(2)12-14-19)36-23-10-6-8-21(16-23)29-26(32)20-7-5-9-22(15-20)34-3/h5-17,25H,4H2,1-3H3,(H,29,32)(H,30,31,33)
• InChIKey: FHPFOHUMJRNSNT-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-methoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide (CID 18899613) is 3-methoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide.

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

The canonical SMILES for 3-methoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)Nc1nc(-c2ccc(C)cc2)cs1.

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

The InChIKey is FHPFOHUMJRNSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S2/c1-4-25(27(33)31-28-30-24(17-35-28)19-13-11-18(2)12-14-19)36-23-10-6-8-21(16-23)29-26(32)20-7-5-9-22(15-20)34-3/h5-17,25H,4H2,1-3H3,(H,29,32)(H,30,31,33).

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

3-methoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 517.68 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18899613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).