7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide

C62H88N10O12S — CID 171639028

About 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide

7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide (PubChem CID 171639028) has the molecular formula C62H88N10O12S and a molecular weight of 1197.51 g/mol. Its IUPAC name is 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide.

Molecular Properties

• Compound Name: 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
• PubChem CID: 171639028
• Molecular Formula: C62H88N10O12S
• Molecular Weight: 1197.51 g/mol
• Exact Mass: 1196.63
• IUPAC Name: 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
• SMILES: CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(N)=O)C1.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)CC(C)(C)C)cc1.NC(=O)COCCOCCOCCOCCn1cc(CCN2CCCCC2)nn1
• InChI: InChI=1S/C22H29N3O2S.C21H24N2O5.C19H35N5O5/c1-15-20(28-14-24-15)17-9-7-16(8-10-17)13-23-21(27)18-6-5-11-25(18)19(26)12-22(2,3)4;1-4-19(24)23-5-6-28-20-15(12-23)7-13(10-18(20)21(22)25)14-8-16(26-2)11-17(9-14)27-3;20-19(25)17-29-15-14-28-13-12-27-11-10-26-9-8-24-16-18(21-22-24)4-7-23-5-2-1-3-6-23/h7-10,14,18H,5-6,11-13H2,1-4H3,(H,23,27);7-11H,4-6,12H2,1-3H3,(H2,22,25);16H,1-15,17H2,(H2,20,25)
• InChIKey: MKHRYUMOFRBSGL-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 267.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.51
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?

The IUPAC name of 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide (CID 171639028) is 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide.

What is the SMILES notation for 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?

The canonical SMILES for 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide is CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(N)=O)C1.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)CC(C)(C)C)cc1.NC(=O)COCCOCCOCCOCCn1cc(CCN2CCCCC2)nn1.

What is the InChIKey of 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?

The InChIKey is MKHRYUMOFRBSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S.C21H24N2O5.C19H35N5O5/c1-15-20(28-14-24-15)17-9-7-16(8-10-17)13-23-21(27)18-6-5-11-25(18)19(26)12-22(2,3)4;1-4-19(24)23-5-6-28-20-15(12-23)7-13(10-18(20)21(22)25)14-8-16(26-2)11-17(9-14)27-3;20-19(25)17-29-15-14-28-13-12-27-11-10-26-9-8-24-16-18(21-22-24)4-7-23-5-2-1-3-6-23/h7-10,14,18H,5-6,11-13H2,1-4H3,(H,23,27);7-11H,4-6,12H2,1-3H3,(H2,22,25);16H,1-15,17H2,(H2,20,25).

What are the key properties of 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?

7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide has a molecular weight of 1197.51 g/mol, XLogP of 6.62, 27 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide is sourced from PubChem (CID 171639028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).