3-[[2-(diethylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[(2-morpholin-4-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;3-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;[8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate
C98H105N29O13S10 — CID 158437104
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[[2-(diethylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[(2-morpholin-4-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;3-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;[8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1nc2c(s1)-c1nc(Nc3cccc(S(N)(=O)=O)c3)ncc1CC2.CCN(CC)c1nc2c(s1)-c1nc(Nc3cccc(S(N)(=O)=O)c3)ncc1CC2.CCN(CC)c1nc2ccc3cnc(Nc4cccc(S(N)(=O)=O)c4)nc3c2s1.NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2sc(N4CCOCC4)nc2CC3)c1.NS(=O)(=O)c1cccc(Nc2ncc3ccc4nc(N5CCCCC5)sc4c3n2)c1
InChIInChI=1S/C21H23N5O4S2.C20H20N6O2S2.C19H20N6O3S2.C19H22N6O2S2.C19H20N6O2S2/c1-21(2,3)19(27)30-11-16-25-15-8-7-12-10-23-20(26-17(12)18(15)31-16)24-13-5-4-6-14(9-13)32(22,28)29;21-30(27,28)15-6-4-5-14(11-15)23-19-22-12-13-7-8-16-18(17(13)25-19)29-20(24-16)26-9-2-1-3-10-26;20-30(26,27)14-3-1-2-13(10-14)22-18-21-11-12-4-5-15-17(16(12)24-18)29-19(23-15)25-6-8-28-9-7-25;2*1-3-25(4-2)19-23-15-9-8-12-11-21-18(24-16(12)17(15)28-19)22-13-6-5-7-14(10-13)29(20,26)27/h4-6,9-10H,7-8,11H2,1-3H3,(H2,22,28,29)(H,23,24,26);4-8,11-12H,1-3,9-10H2,(H2,21,27,28)(H,22,23,25);1-3,10-11H,4-9H2,(H2,20,26,27)(H,21,22,24);5-7,10-11H,3-4,8-9H2,1-2H3,(H2,20,26,27)(H,21,22,24);5-11H,3-4H2,1-2H3,(H2,20,26,27)(H,21,22,24)
InChIKeyHCJBPWZNQTVZMS-UHFFFAOYSA-N
MW2217.78 g/mol
LogP15.14
Rot. Bonds25
About 3-[[2-(diethylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[(2-morpholin-4-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;3-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;[8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate
3-[[2-(diethylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[(2-morpholin-4-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;3-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;[8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 158437104) has the molecular formula C98H105N29O13S10 and a molecular weight of 2217.78 g/mol. Its IUPAC name is 3-[[2-(diethylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[(2-morpholin-4-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;3-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;[8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | 3-[[2-(diethylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[(2-morpholin-4-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;3-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;[8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate |
|---|---|
| PubChem CID | 158437104 |
| Molecular Formula | C98H105N29O13S10 |
| Molecular Weight | 2217.78 g/mol |
| Exact Mass | 2215.57 |
| IUPAC Name | 3-[[2-(diethylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[(2-morpholin-4-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;3-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;[8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate |
| SMILES | CC(C)(C)C(=O)OCc1nc2c(s1)-c1nc(Nc3cccc(S(N)(=O)=O)c3)ncc1CC2.CCN(CC)c1nc2c(s1)-c1nc(Nc3cccc(S(N)(=O)=O)c3)ncc1CC2.CCN(CC)c1nc2ccc3cnc(Nc4cccc(S(N)(=O)=O)c4)nc3c2s1.NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2sc(N4CCOCC4)nc2CC3)c1.NS(=O)(=O)c1cccc(Nc2ncc3ccc4nc(N5CCCCC5)sc4c3n2)c1 |
| InChI | InChI=1S/C21H23N5O4S2.C20H20N6O2S2.C19H20N6O3S2.C19H22N6O2S2.C19H20N6O2S2/c1-21(2,3)19(27)30-11-16-25-15-8-7-12-10-23-20(26-17(12)18(15)31-16)24-13-5-4-6-14(9-13)32(22,28)29;21-30(27,28)15-6-4-5-14(11-15)23-19-22-12-13-7-8-16-18(17(13)25-19)29-20(24-16)26-9-2-1-3-10-26;20-30(26,27)14-3-1-2-13(10-14)22-18-21-11-12-4-5-15-17(16(12)24-18)29-19(23-15)25-6-8-28-9-7-25;2*1-3-25(4-2)19-23-15-9-8-12-11-21-18(24-16(12)17(15)28-19)22-13-6-5-7-14(10-13)29(20,26)27/h4-6,9-10H,7-8,11H2,1-3H3,(H2,22,28,29)(H,23,24,26);4-8,11-12H,1-3,9-10H2,(H2,21,27,28)(H,22,23,25);1-3,10-11H,4-9H2,(H2,20,26,27)(H,21,22,24);5-7,10-11H,3-4,8-9H2,1-2H3,(H2,20,26,27)(H,21,22,24);5-11H,3-4H2,1-2H3,(H2,20,26,27)(H,21,22,24) |
| InChIKey | HCJBPWZNQTVZMS-UHFFFAOYSA-N |
| XLogP | 15.14 |
| TPSA | 602.79 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 150 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2217.78 |
| LogP ≤ 5 | 15.14 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 42 |
Frequently Asked Questions
What is the IUPAC name of 3-[[2-(diethylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[(2-morpholin-4-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;3-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;[8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[[2-(diethylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[(2-morpholin-4-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;3-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;[8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate (CID 158437104) is 3-[[2-(diethylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[(2-morpholin-4-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;3-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;[8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[[2-(diethylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[(2-morpholin-4-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;3-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;[8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[[2-(diethylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[(2-morpholin-4-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;3-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;[8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1nc2c(s1)-c1nc(Nc3cccc(S(N)(=O)=O)c3)ncc1CC2.CCN(CC)c1nc2c(s1)-c1nc(Nc3cccc(S(N)(=O)=O)c3)ncc1CC2.CCN(CC)c1nc2ccc3cnc(Nc4cccc(S(N)(=O)=O)c4)nc3c2s1.NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2sc(N4CCOCC4)nc2CC3)c1.NS(=O)(=O)c1cccc(Nc2ncc3ccc4nc(N5CCCCC5)sc4c3n2)c1.
What is the InChIKey of 3-[[2-(diethylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[(2-morpholin-4-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;3-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;[8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HCJBPWZNQTVZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S2.C20H20N6O2S2.C19H20N6O3S2.C19H22N6O2S2.C19H20N6O2S2/c1-21(2,3)19(27)30-11-16-25-15-8-7-12-10-23-20(26-17(12)18(15)31-16)24-13-5-4-6-14(9-13)32(22,28)29;21-30(27,28)15-6-4-5-14(11-15)23-19-22-12-13-7-8-16-18(17(13)25-19)29-20(24-16)26-9-2-1-3-10-26;20-30(26,27)14-3-1-2-13(10-14)22-18-21-11-12-4-5-15-17(16(12)24-18)29-19(23-15)25-6-8-28-9-7-25;2*1-3-25(4-2)19-23-15-9-8-12-11-21-18(24-16(12)17(15)28-19)22-13-6-5-7-14(10-13)29(20,26)27/h4-6,9-10H,7-8,11H2,1-3H3,(H2,22,28,29)(H,23,24,26);4-8,11-12H,1-3,9-10H2,(H2,21,27,28)(H,22,23,25);1-3,10-11H,4-9H2,(H2,20,26,27)(H,21,22,24);5-7,10-11H,3-4,8-9H2,1-2H3,(H2,20,26,27)(H,21,22,24);5-11H,3-4H2,1-2H3,(H2,20,26,27)(H,21,22,24).
What are the key properties of 3-[[2-(diethylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[(2-morpholin-4-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;3-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;[8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate?
3-[[2-(diethylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[(2-morpholin-4-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;3-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;[8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 2217.78 g/mol, XLogP of 15.14, 25 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(diethylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;3-[(2-morpholin-4-yl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;3-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzenesulfonamide;[8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158437104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158437104 — identifiers, structure, computed properties (public domain)
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