N-(1,3-benzothiazol-2-yl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide;N-butyl-1-(4-methylphenyl)-N-phenylpyrazolo[5,4-d]pyrimidin-4-amine;6-(2-methoxyethyl)-2,4,8-trimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione;2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-3-carboxamide;molecular hydrogen

C85H87N17O7S — CID 167697425

About N-(1,3-benzothiazol-2-yl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide;N-butyl-1-(4-methylphenyl)-N-phenylpyrazolo[5,4-d]pyrimidin-4-amine;6-(2-methoxyethyl)-2,4,8-trimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione;2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-3-carboxamide;molecular hydrogen

N-(1,3-benzothiazol-2-yl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide;N-butyl-1-(4-methylphenyl)-N-phenylpyrazolo[5,4-d]pyrimidin-4-amine;6-(2-methoxyethyl)-2,4,8-trimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione;2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-3-carboxamide;molecular hydrogen (PubChem CID 167697425) has the molecular formula C85H87N17O7S and a molecular weight of 1490.81 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide;N-butyl-1-(4-methylphenyl)-N-phenylpyrazolo[5,4-d]pyrimidin-4-amine;6-(2-methoxyethyl)-2,4,8-trimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione;2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-3-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide;N-butyl-1-(4-methylphenyl)-N-phenylpyrazolo[5,4-d]pyrimidin-4-amine;6-(2-methoxyethyl)-2,4,8-trimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione;2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-3-carboxamide;molecular hydrogen
• PubChem CID: 167697425
• Molecular Formula: C85H87N17O7S
• Molecular Weight: 1490.81 g/mol
• Exact Mass: 1489.67
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide;N-butyl-1-(4-methylphenyl)-N-phenylpyrazolo[5,4-d]pyrimidin-4-amine;6-(2-methoxyethyl)-2,4,8-trimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione;2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-3-carboxamide;molecular hydrogen
• SMILES: CCCCN(c1ccccc1)c1ncnc2c1cnn2-c1ccc(C)cc1.COCCn1c(-c2ccc(C)cc2)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12.Cc1ccc(C(=O)N2CCc3cc(CNC(=O)c4ccnn4C)ccc32)cc1.Cc1cccc(Cn2cccc(C(=O)Nc3nc4ccccc4s3)c2=O)c1.[H][H]
• InChI: InChI=1S/C22H23N5.C22H22N4O2.C21H17N3O2S.C20H23N5O3.H2/c1-3-4-14-26(18-8-6-5-7-9-18)21-20-15-25-27(22(20)24-16-23-21)19-12-10-17(2)11-13-19;1-15-3-6-17(7-4-15)22(28)26-12-10-18-13-16(5-8-19(18)26)14-23-21(27)20-9-11-24-25(20)2;1-14-6-4-7-15(12-14)13-24-11-5-8-16(20(24)26)19(25)23-21-22-17-9-2-3-10-18(17)27-21;1-12-6-8-14(9-7-12)15-13(2)25-16-17(21-19(25)24(15)10-11-28-5)22(3)20(27)23(4)18(16)26;/h5-13,15-16H,3-4,14H2,1-2H3;3-9,11,13H,10,12,14H2,1-2H3,(H,23,27);2-12H,13H2,1H3,(H,22,23,25);6-9H,10-11H2,1-5H3;1H
• InChIKey: XWGIJSAKSQHXCQ-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 253.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.81
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide;N-butyl-1-(4-methylphenyl)-N-phenylpyrazolo[5,4-d]pyrimidin-4-amine;6-(2-methoxyethyl)-2,4,8-trimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione;2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-3-carboxamide;molecular hydrogen?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide;N-butyl-1-(4-methylphenyl)-N-phenylpyrazolo[5,4-d]pyrimidin-4-amine;6-(2-methoxyethyl)-2,4,8-trimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione;2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-3-carboxamide;molecular hydrogen (CID 167697425) is N-(1,3-benzothiazol-2-yl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide;N-butyl-1-(4-methylphenyl)-N-phenylpyrazolo[5,4-d]pyrimidin-4-amine;6-(2-methoxyethyl)-2,4,8-trimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione;2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-3-carboxamide;molecular hydrogen.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide;N-butyl-1-(4-methylphenyl)-N-phenylpyrazolo[5,4-d]pyrimidin-4-amine;6-(2-methoxyethyl)-2,4,8-trimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione;2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-3-carboxamide;molecular hydrogen?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide;N-butyl-1-(4-methylphenyl)-N-phenylpyrazolo[5,4-d]pyrimidin-4-amine;6-(2-methoxyethyl)-2,4,8-trimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione;2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-3-carboxamide;molecular hydrogen is CCCCN(c1ccccc1)c1ncnc2c1cnn2-c1ccc(C)cc1.COCCn1c(-c2ccc(C)cc2)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12.Cc1ccc(C(=O)N2CCc3cc(CNC(=O)c4ccnn4C)ccc32)cc1.Cc1cccc(Cn2cccc(C(=O)Nc3nc4ccccc4s3)c2=O)c1.[H][H].

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide;N-butyl-1-(4-methylphenyl)-N-phenylpyrazolo[5,4-d]pyrimidin-4-amine;6-(2-methoxyethyl)-2,4,8-trimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione;2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-3-carboxamide;molecular hydrogen?

The InChIKey is XWGIJSAKSQHXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5.C22H22N4O2.C21H17N3O2S.C20H23N5O3.H2/c1-3-4-14-26(18-8-6-5-7-9-18)21-20-15-25-27(22(20)24-16-23-21)19-12-10-17(2)11-13-19;1-15-3-6-17(7-4-15)22(28)26-12-10-18-13-16(5-8-19(18)26)14-23-21(27)20-9-11-24-25(20)2;1-14-6-4-7-15(12-14)13-24-11-5-8-16(20(24)26)19(25)23-21-22-17-9-2-3-10-18(17)27-21;1-12-6-8-14(9-7-12)15-13(2)25-16-17(21-19(25)24(15)10-11-28-5)22(3)20(27)23(4)18(16)26;/h5-13,15-16H,3-4,14H2,1-2H3;3-9,11,13H,10,12,14H2,1-2H3,(H,23,27);2-12H,13H2,1H3,(H,22,23,25);6-9H,10-11H2,1-5H3;1H.

What are the key properties of N-(1,3-benzothiazol-2-yl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide;N-butyl-1-(4-methylphenyl)-N-phenylpyrazolo[5,4-d]pyrimidin-4-amine;6-(2-methoxyethyl)-2,4,8-trimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione;2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-3-carboxamide;molecular hydrogen?

N-(1,3-benzothiazol-2-yl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide;N-butyl-1-(4-methylphenyl)-N-phenylpyrazolo[5,4-d]pyrimidin-4-amine;6-(2-methoxyethyl)-2,4,8-trimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione;2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-3-carboxamide;molecular hydrogen has a molecular weight of 1490.81 g/mol, XLogP of 13.85, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide;N-butyl-1-(4-methylphenyl)-N-phenylpyrazolo[5,4-d]pyrimidin-4-amine;6-(2-methoxyethyl)-2,4,8-trimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione;2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 167697425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).