N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide

C49H66N10O5 — CID 176700094

About N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide

N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide (PubChem CID 176700094) has the molecular formula C49H66N10O5 and a molecular weight of 875.13 g/mol. Its IUPAC name is N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide
• PubChem CID: 176700094
• Molecular Formula: C49H66N10O5
• Molecular Weight: 875.13 g/mol
• Exact Mass: 874.52
• IUPAC Name: N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide
• SMILES: CN1CCC(Oc2cccc(-c3onc4ccc(/C(N)=N/N)cc34)c2)CC1.CNC(=O)C(CCC=O)N(C=O)c1ccc(C#CCN2CCN(CC3CCCCC3)CC2)cc1N(C)C
• InChI: InChI=1S/C29H43N5O3.C20H23N5O2/c1-30-29(37)27(12-8-20-35)34(23-36)26-14-13-24(21-28(26)31(2)3)11-7-15-32-16-18-33(19-17-32)22-25-9-5-4-6-10-25;1-25-9-7-15(8-10-25)26-16-4-2-3-13(11-16)19-17-12-14(20(21)23-22)5-6-18(17)24-27-19/h13-14,20-21,23,25,27H,4-6,8-10,12,15-19,22H2,1-3H3,(H,30,37);2-6,11-12,15H,7-10,22H2,1H3,(H2,21,23)
• InChIKey: VNCMGQBINKLQRE-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 179.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.13
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide?

The IUPAC name of N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide (CID 176700094) is N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide.

What is the SMILES notation for N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide?

The canonical SMILES for N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide is CN1CCC(Oc2cccc(-c3onc4ccc(/C(N)=N/N)cc34)c2)CC1.CNC(=O)C(CCC=O)N(C=O)c1ccc(C#CCN2CCN(CC3CCCCC3)CC2)cc1N(C)C.

What is the InChIKey of N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide?

The InChIKey is VNCMGQBINKLQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O3.C20H23N5O2/c1-30-29(37)27(12-8-20-35)34(23-36)26-14-13-24(21-28(26)31(2)3)11-7-15-32-16-18-33(19-17-32)22-25-9-5-4-6-10-25;1-25-9-7-15(8-10-25)26-16-4-2-3-13(11-16)19-17-12-14(20(21)23-22)5-6-18(17)24-27-19/h13-14,20-21,23,25,27H,4-6,8-10,12,15-19,22H2,1-3H3,(H,30,37);2-6,11-12,15H,7-10,22H2,1H3,(H2,21,23).

What are the key properties of N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide?

N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide has a molecular weight of 875.13 g/mol, XLogP of 4.91, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 176700094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).