3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone
C70H74N20O9S4 — CID 157468252
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2nc3c(s2)-c2nc(Nc4cc(C)cc(C)c4)ncc2CC3)CC1.CC(=O)N1CCN(C(=O)c2nc3c(s2)-c2nc(Nc4cccc(S(N)(=O)=O)c4)ncc2CC3)CC1.CC(=O)Nc1cccc(Nc2ncc3c(n2)-c2sc(C(=O)N4CCN(C(C)=O)CC4)nc2CC3)c1
InChIInChI=1S/C24H25N7O3S.C24H26N6O2S.C22H23N7O4S2/c1-14(32)26-17-4-3-5-18(12-17)27-24-25-13-16-6-7-19-21(20(16)29-24)35-22(28-19)23(34)31-10-8-30(9-11-31)15(2)33;1-14-10-15(2)12-18(11-14)26-24-25-13-17-4-5-19-21(20(17)28-24)33-22(27-19)23(32)30-8-6-29(7-9-30)16(3)31;1-13(30)28-7-9-29(10-8-28)21(31)20-26-17-6-5-14-12-24-22(27-18(14)19(17)34-20)25-15-3-2-4-16(11-15)35(23,32)33/h3-5,12-13H,6-11H2,1-2H3,(H,26,32)(H,25,27,29);10-13H,4-9H2,1-3H3,(H,25,26,28);2-4,11-12H,5-10H2,1H3,(H2,23,32,33)(H,24,25,27)
InChIKeyBUSNXDZATWGLDG-UHFFFAOYSA-N
MW1467.76 g/mol
LogP7.46
Rot. Bonds11
About 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone
3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 157468252) has the molecular formula C70H74N20O9S4 and a molecular weight of 1467.76 g/mol. Its IUPAC name is 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone |
|---|---|
| PubChem CID | 157468252 |
| Molecular Formula | C70H74N20O9S4 |
| Molecular Weight | 1467.76 g/mol |
| Exact Mass | 1466.48 |
| IUPAC Name | 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone |
| SMILES | CC(=O)N1CCN(C(=O)c2nc3c(s2)-c2nc(Nc4cc(C)cc(C)c4)ncc2CC3)CC1.CC(=O)N1CCN(C(=O)c2nc3c(s2)-c2nc(Nc4cccc(S(N)(=O)=O)c4)ncc2CC3)CC1.CC(=O)Nc1cccc(Nc2ncc3c(n2)-c2sc(C(=O)N4CCN(C(C)=O)CC4)nc2CC3)c1 |
| InChI | InChI=1S/C24H25N7O3S.C24H26N6O2S.C22H23N7O4S2/c1-14(32)26-17-4-3-5-18(12-17)27-24-25-13-16-6-7-19-21(20(16)29-24)35-22(28-19)23(34)31-10-8-30(9-11-31)15(2)33;1-14-10-15(2)12-18(11-14)26-24-25-13-17-4-5-19-21(20(17)28-24)33-22(27-19)23(32)30-8-6-29(7-9-30)16(3)31;1-13(30)28-7-9-29(10-8-28)21(31)20-26-17-6-5-14-12-24-22(27-18(14)19(17)34-20)25-15-3-2-4-16(11-15)35(23,32)33/h3-5,12-13H,6-11H2,1-2H3,(H,26,32)(H,25,27,29);10-13H,4-9H2,1-3H3,(H,25,26,28);2-4,11-12H,5-10H2,1H3,(H2,23,32,33)(H,24,25,27) |
| InChIKey | BUSNXDZATWGLDG-UHFFFAOYSA-N |
| XLogP | 7.46 |
| TPSA | 363.22 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 103 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1467.76 |
| LogP ≤ 5 | 7.46 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone (CID 157468252) is 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2nc3c(s2)-c2nc(Nc4cc(C)cc(C)c4)ncc2CC3)CC1.CC(=O)N1CCN(C(=O)c2nc3c(s2)-c2nc(Nc4cccc(S(N)(=O)=O)c4)ncc2CC3)CC1.CC(=O)Nc1cccc(Nc2ncc3c(n2)-c2sc(C(=O)N4CCN(C(C)=O)CC4)nc2CC3)c1.
What is the InChIKey of 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is BUSNXDZATWGLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3S.C24H26N6O2S.C22H23N7O4S2/c1-14(32)26-17-4-3-5-18(12-17)27-24-25-13-16-6-7-19-21(20(16)29-24)35-22(28-19)23(34)31-10-8-30(9-11-31)15(2)33;1-14-10-15(2)12-18(11-14)26-24-25-13-17-4-5-19-21(20(17)28-24)33-22(27-19)23(32)30-8-6-29(7-9-30)16(3)31;1-13(30)28-7-9-29(10-8-28)21(31)20-26-17-6-5-14-12-24-22(27-18(14)19(17)34-20)25-15-3-2-4-16(11-15)35(23,32)33/h3-5,12-13H,6-11H2,1-2H3,(H,26,32)(H,25,27,29);10-13H,4-9H2,1-3H3,(H,25,26,28);2-4,11-12H,5-10H2,1H3,(H2,23,32,33)(H,24,25,27).
What are the key properties of 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone?
3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 1467.76 g/mol, XLogP of 7.46, 11 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 157468252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157468252 — identifiers, structure, computed properties (public domain)
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