methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate

C27H29N5O7S — CID 143200032

About methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 143200032) has the molecular formula C27H29N5O7S and a molecular weight of 567.62 g/mol. Its IUPAC name is methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 143200032
• Molecular Formula: C27H29N5O7S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.18
• IUPAC Name: methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(NC(=O)C(Cc2ccc(N(C)C)cc2)N(C=O)C(=O)NCc2ccc3c(c2)OCCO3)n1
• InChI: InChI=1S/C27H29N5O7S/c1-31(2)19-7-4-17(5-8-19)12-21(24(34)30-26-29-20(15-40-26)25(35)37-3)32(16-33)27(36)28-14-18-6-9-22-23(13-18)39-11-10-38-22/h4-9,13,15-16,21H,10-12,14H2,1-3H3,(H,28,36)(H,29,30,34)
• InChIKey: OPYDNAZEYHULFR-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 139.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate (CID 143200032) is methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)C(Cc2ccc(N(C)C)cc2)N(C=O)C(=O)NCc2ccc3c(c2)OCCO3)n1.

What is the InChIKey of methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is OPYDNAZEYHULFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O7S/c1-31(2)19-7-4-17(5-8-19)12-21(24(34)30-26-29-20(15-40-26)25(35)37-3)32(16-33)27(36)28-14-18-6-9-22-23(13-18)39-11-10-38-22/h4-9,13,15-16,21H,10-12,14H2,1-3H3,(H,28,36)(H,29,30,34).

What are the key properties of methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate?

methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 567.62 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 143200032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).