N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide

C24H27N3O3S2 — CID 18900602

About N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide

N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 18900602) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
• PubChem CID: 18900602
• Molecular Formula: C24H27N3O3S2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.15
• IUPAC Name: N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
• SMILES: COc1ccccc1-c1csc(NC(=O)CSc2cccc(NC(=O)CC(C)(C)C)c2)n1
• InChI: InChI=1S/C24H27N3O3S2/c1-24(2,3)13-21(28)25-16-8-7-9-17(12-16)31-15-22(29)27-23-26-19(14-32-23)18-10-5-6-11-20(18)30-4/h5-12,14H,13,15H2,1-4H3,(H,25,28)(H,26,27,29)
• InChIKey: ARDNDZNOQYSTDR-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 18900602) is N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide is COc1ccccc1-c1csc(NC(=O)CSc2cccc(NC(=O)CC(C)(C)C)c2)n1.

What is the InChIKey of N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?

The InChIKey is ARDNDZNOQYSTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-24(2,3)13-21(28)25-16-8-7-9-17(12-16)31-15-22(29)27-23-26-19(14-32-23)18-10-5-6-11-20(18)30-4/h5-12,14H,13,15H2,1-4H3,(H,25,28)(H,26,27,29).

What are the key properties of N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?

N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 469.63 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 18900602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).