N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide

C36H29N3O4S2 — CID 19712262

About N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide

N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 19712262) has the molecular formula C36H29N3O4S2 and a molecular weight of 631.78 g/mol. Its IUPAC name is N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
• PubChem CID: 19712262
• Molecular Formula: C36H29N3O4S2
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.16
• IUPAC Name: N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
• SMILES: COc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)c4ccc5ccccc5c4)cc3)c3ccccc3)n2)cc1OC
• InChI: InChI=1S/C36H29N3O4S2/c1-42-31-19-14-26(21-32(31)43-2)30-22-44-36(38-30)39-35(41)33(24-9-4-3-5-10-24)45-29-17-15-28(16-18-29)37-34(40)27-13-12-23-8-6-7-11-25(23)20-27/h3-22,33H,1-2H3,(H,37,40)(H,38,39,41)
• InChIKey: SKRNEZGLSAMLLT-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?

The IUPAC name of N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide (CID 19712262) is N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide is COc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)c4ccc5ccccc5c4)cc3)c3ccccc3)n2)cc1OC.

What is the InChIKey of N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?

The InChIKey is SKRNEZGLSAMLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O4S2/c1-42-31-19-14-26(21-32(31)43-2)30-22-44-36(38-30)39-35(41)33(24-9-4-3-5-10-24)45-29-17-15-28(16-18-29)37-34(40)27-13-12-23-8-6-7-11-25(23)20-27/h3-22,33H,1-2H3,(H,37,40)(H,38,39,41).

What are the key properties of N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?

N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 631.78 g/mol, XLogP of 8.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 19712262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).