N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]furan-2-carboxamide;N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]thiophene-2-carboxamide;1-[(2R,6S)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone

C93H105N31O7S — CID 159419993

About N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]furan-2-carboxamide;N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]thiophene-2-carboxamide;1-[(2R,6S)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone

N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]furan-2-carboxamide;N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]thiophene-2-carboxamide;1-[(2R,6S)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 159419993) has the molecular formula C93H105N31O7S and a molecular weight of 1801.14 g/mol. Its IUPAC name is N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]furan-2-carboxamide;N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]thiophene-2-carboxamide;1-[(2R,6S)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]furan-2-carboxamide;N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]thiophene-2-carboxamide;1-[(2R,6S)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
• PubChem CID: 159419993
• Molecular Formula: C93H105N31O7S
• Molecular Weight: 1801.14 g/mol
• Exact Mass: 1799.85
• IUPAC Name: N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]furan-2-carboxamide;N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]thiophene-2-carboxamide;1-[(2R,6S)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
• SMILES: CC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(N)cc4)n3)ccn2)C[C@@H]1C.CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)c5ccco5)cc4)n3)ccn2)C[C@@H]1C.CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)c5cccs5)cc4)n3)ccn2)C[C@@H]1C
• InChI: InChI=1S/C26H28N8O3.C26H28N8O2S.C21H26N8O.C20H23N7O/c2*1-17-14-32(15-18(2)34(17)19(3)35)24-13-22(10-11-27-24)33-16-28-26(31-33)30-21-8-6-20(7-9-21)29-25(36)23-5-4-12-37-23;1-14-11-27(12-15(2)29(14)16(3)30)20-10-19(8-9-23-20)28-13-24-21(26-28)25-18-6-4-17(22)5-7-18;1-16(28)25-10-5-11-26(13-12-25)19-14-18(8-9-21-19)27-15-22-20(24-27)23-17-6-3-2-4-7-17/h2*4-13,16-18H,14-15H2,1-3H3,(H,29,36)(H,30,31);4-10,13-15H,11-12,22H2,1-3H3,(H,25,26);2-4,6-9,14-15H,5,10-13H2,1H3,(H,23,24)/t2*17-,18+;14-,15+
• InChIKey: LPQJXNADBXVHDR-DMLQCIQFSA-N
• XLogP: 12.76
• TPSA: 414.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1801.14
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]furan-2-carboxamide;N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]thiophene-2-carboxamide;1-[(2R,6S)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?

The IUPAC name of N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]furan-2-carboxamide;N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]thiophene-2-carboxamide;1-[(2R,6S)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (CID 159419993) is N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]furan-2-carboxamide;N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]thiophene-2-carboxamide;1-[(2R,6S)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.

What is the SMILES notation for N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]furan-2-carboxamide;N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]thiophene-2-carboxamide;1-[(2R,6S)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?

The canonical SMILES for N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]furan-2-carboxamide;N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]thiophene-2-carboxamide;1-[(2R,6S)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(N)cc4)n3)ccn2)C[C@@H]1C.CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)c5ccco5)cc4)n3)ccn2)C[C@@H]1C.CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)c5cccs5)cc4)n3)ccn2)C[C@@H]1C.

What is the InChIKey of N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]furan-2-carboxamide;N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]thiophene-2-carboxamide;1-[(2R,6S)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?

The InChIKey is LPQJXNADBXVHDR-DMLQCIQFSA-N. The full InChI is InChI=1S/C26H28N8O3.C26H28N8O2S.C21H26N8O.C20H23N7O/c2*1-17-14-32(15-18(2)34(17)19(3)35)24-13-22(10-11-27-24)33-16-28-26(31-33)30-21-8-6-20(7-9-21)29-25(36)23-5-4-12-37-23;1-14-11-27(12-15(2)29(14)16(3)30)20-10-19(8-9-23-20)28-13-24-21(26-28)25-18-6-4-17(22)5-7-18;1-16(28)25-10-5-11-26(13-12-25)19-14-18(8-9-21-19)27-15-22-20(24-27)23-17-6-3-2-4-7-17/h2*4-13,16-18H,14-15H2,1-3H3,(H,29,36)(H,30,31);4-10,13-15H,11-12,22H2,1-3H3,(H,25,26);2-4,6-9,14-15H,5,10-13H2,1H3,(H,23,24)/t2*17-,18+;14-,15+;.

What are the key properties of N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]furan-2-carboxamide;N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]thiophene-2-carboxamide;1-[(2R,6S)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?

N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]furan-2-carboxamide;N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]thiophene-2-carboxamide;1-[(2R,6S)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 1801.14 g/mol, XLogP of 12.76, 20 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]furan-2-carboxamide;N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]thiophene-2-carboxamide;1-[(2R,6S)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 159419993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).