N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide

C30H34N6O2S2 — CID 43821674

About N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide

N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide (PubChem CID 43821674) has the molecular formula C30H34N6O2S2 and a molecular weight of 574.78 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide
• PubChem CID: 43821674
• Molecular Formula: C30H34N6O2S2
• Molecular Weight: 574.78 g/mol
• Exact Mass: 574.22
• IUPAC Name: N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide
• SMILES: CCC(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1nc(-c2ccccc2)cs1)C(=O)CSc1nc(C)cc(C)n1
• InChI: InChI=1S/C30H34N6O2S2/c1-6-26(29(38)33-23-12-14-24(15-13-23)35(4)5)36(28(37)19-40-30-31-20(2)16-21(3)32-30)17-27-34-25(18-39-27)22-10-8-7-9-11-22/h7-16,18,26H,6,17,19H2,1-5H3,(H,33,38)
• InChIKey: DMOJXCMISSWFPT-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.78
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide?

The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide (CID 43821674) is N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide.

What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide?

The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide is CCC(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1nc(-c2ccccc2)cs1)C(=O)CSc1nc(C)cc(C)n1.

What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide?

The InChIKey is DMOJXCMISSWFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2S2/c1-6-26(29(38)33-23-12-14-24(15-13-23)35(4)5)36(28(37)19-40-30-31-20(2)16-21(3)32-30)17-27-34-25(18-39-27)22-10-8-7-9-11-22/h7-16,18,26H,6,17,19H2,1-5H3,(H,33,38).

What are the key properties of N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide?

N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide has a molecular weight of 574.78 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide is sourced from PubChem (CID 43821674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).