1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-methyltriazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(2H-pyrrol-4-yl)benzoyl]amino]methyl]benzamide

C105H110N26O10S4 — CID 160529510

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-methyltriazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(2H-pyrrol-4-yl)benzoyl]amino]methyl]benzamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-methyltriazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(2H-pyrrol-4-yl)benzoyl]amino]methyl]benzamide (PubChem CID 160529510) has the molecular formula C105H110N26O10S4 and a molecular weight of 2024.47 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-methyltriazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(2H-pyrrol-4-yl)benzoyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-methyltriazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(2H-pyrrol-4-yl)benzoyl]amino]methyl]benzamide
• PubChem CID: 160529510
• Molecular Formula: C105H110N26O10S4
• Molecular Weight: 2024.47 g/mol
• Exact Mass: 2022.78
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-methyltriazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(2H-pyrrol-4-yl)benzoyl]amino]methyl]benzamide
• SMILES: CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)cc4)c3)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5ccnc5)cc4)c3)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cccc(C5=CCN=C5)c4)c3)sc2C1.Cc1c(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N(C)C)CC4)c2)nnn1-c1nonc1N
• InChI: InChI=1S/C28H29N5O2S.C27H28N6O2S.C27H27N5O3S.C23H26N10O3S/c1-33(2)23-9-10-24-25(15-23)36-28(31-24)32-27(35)20-7-3-5-18(13-20)16-30-26(34)21-8-4-6-19(14-21)22-11-12-29-17-22;1-32(2)22-10-11-23-24(15-22)36-27(30-23)31-26(35)20-5-3-4-18(14-20)16-29-25(34)19-6-8-21(9-7-19)33-13-12-28-17-33;1-32(2)21-10-11-22-24(13-21)36-27(30-22)31-26(34)20-5-3-4-17(12-20)14-29-25(33)19-8-6-18(7-9-19)23-15-28-16-35-23;1-12-18(28-31-33(12)20-19(24)29-36-30-20)22(35)25-11-13-5-4-6-14(9-13)21(34)27-23-26-16-8-7-15(32(2)3)10-17(16)37-23/h3-8,11,13-14,17,23H,9-10,12,15-16H2,1-2H3,(H,30,34)(H,31,32,35);3-9,12-14,17,22H,10-11,15-16H2,1-2H3,(H,29,34)(H,30,31,35);3-9,12,15-16,21H,10-11,13-14H2,1-2H3,(H,29,33)(H,30,31,34);4-6,9,15H,7-8,10-11H2,1-3H3,(H2,24,29)(H,25,35)(H,26,27,34)/t23-;22-;21-;15-/m0000/s1
• InChIKey: QVITZVZYJBHTGL-OLGYNFBSSA-N
• XLogP: 14.14
• TPSA: 449.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2024.47
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-methyltriazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(2H-pyrrol-4-yl)benzoyl]amino]methyl]benzamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-methyltriazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(2H-pyrrol-4-yl)benzoyl]amino]methyl]benzamide (CID 160529510) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-methyltriazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(2H-pyrrol-4-yl)benzoyl]amino]methyl]benzamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-methyltriazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(2H-pyrrol-4-yl)benzoyl]amino]methyl]benzamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-methyltriazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(2H-pyrrol-4-yl)benzoyl]amino]methyl]benzamide is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)cc4)c3)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5ccnc5)cc4)c3)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cccc(C5=CCN=C5)c4)c3)sc2C1.Cc1c(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N(C)C)CC4)c2)nnn1-c1nonc1N.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-methyltriazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(2H-pyrrol-4-yl)benzoyl]amino]methyl]benzamide?

The InChIKey is QVITZVZYJBHTGL-OLGYNFBSSA-N. The full InChI is InChI=1S/C28H29N5O2S.C27H28N6O2S.C27H27N5O3S.C23H26N10O3S/c1-33(2)23-9-10-24-25(15-23)36-28(31-24)32-27(35)20-7-3-5-18(13-20)16-30-26(34)21-8-4-6-19(14-21)22-11-12-29-17-22;1-32(2)22-10-11-23-24(15-22)36-27(30-23)31-26(35)20-5-3-4-18(14-20)16-29-25(34)19-6-8-21(9-7-19)33-13-12-28-17-33;1-32(2)21-10-11-22-24(13-21)36-27(30-22)31-26(34)20-5-3-4-17(12-20)14-29-25(33)19-8-6-18(7-9-19)23-15-28-16-35-23;1-12-18(28-31-33(12)20-19(24)29-36-30-20)22(35)25-11-13-5-4-6-14(9-13)21(34)27-23-26-16-8-7-15(32(2)3)10-17(16)37-23/h3-8,11,13-14,17,23H,9-10,12,15-16H2,1-2H3,(H,30,34)(H,31,32,35);3-9,12-14,17,22H,10-11,15-16H2,1-2H3,(H,29,34)(H,30,31,35);3-9,12,15-16,21H,10-11,13-14H2,1-2H3,(H,29,33)(H,30,31,34);4-6,9,15H,7-8,10-11H2,1-3H3,(H2,24,29)(H,25,35)(H,26,27,34)/t23-;22-;21-;15-/m0000/s1.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-methyltriazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(2H-pyrrol-4-yl)benzoyl]amino]methyl]benzamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-methyltriazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(2H-pyrrol-4-yl)benzoyl]amino]methyl]benzamide has a molecular weight of 2024.47 g/mol, XLogP of 14.14, 28 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-methyltriazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(2H-pyrrol-4-yl)benzoyl]amino]methyl]benzamide is sourced from PubChem (CID 160529510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).