2-amino-N-[2-chloro-5-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-(piperidin-3-ylmethoxy)-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(propan-2-ylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-1,3-oxazole-4-carboxamide
C100H107Cl5N26O15 — CID 161100916
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-amino-N-[2-chloro-5-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-(piperidin-3-ylmethoxy)-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(propan-2-ylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)NCCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1.CNCCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1.Nc1nc(C(=O)Nc2cc(-c3ccc(OC4CCNC4)nc3)ccc2Cl)co1.Nc1nc(C(=O)Nc2cc(-c3ccc(OCC4CCCNC4)nc3)ccc2Cl)co1.Nc1nc(C(=O)Nc2cc(-c3cnn(C4CCN(CCO)CC4)c3)ccc2Cl)co1
InChIInChI=1S/C21H22ClN5O3.C21H24ClN5O3.C20H23ClN6O3.C19H18ClN5O3.C19H20ClN5O3/c22-16-5-3-14(8-17(16)26-20(28)18-12-30-21(23)27-18)15-4-6-19(25-10-15)29-11-13-2-1-7-24-9-13;1-13(2)24-8-3-9-29-19-7-5-15(11-25-19)14-4-6-16(22)17(10-14)26-20(28)18-12-30-21(23)27-18;21-16-2-1-13(9-17(16)24-19(29)18-12-30-20(22)25-18)14-10-23-27(11-14)15-3-5-26(6-4-15)7-8-28;20-14-3-1-11(7-15(14)24-18(26)16-10-27-19(21)25-16)12-2-4-17(23-8-12)28-13-5-6-22-9-13;1-22-7-2-8-27-17-6-4-13(10-23-17)12-3-5-14(20)15(9-12)24-18(26)16-11-28-19(21)25-16/h3-6,8,10,12-13,24H,1-2,7,9,11H2,(H2,23,27)(H,26,28);4-7,10-13,24H,3,8-9H2,1-2H3,(H2,23,27)(H,26,28);1-2,9-12,15,28H,3-8H2,(H2,22,25)(H,24,29);1-4,7-8,10,13,22H,5-6,9H2,(H2,21,25)(H,24,26);3-6,9-11,22H,2,7-8H2,1H3,(H2,21,25)(H,24,26)
InChIKeyUIKGWFGMSDDPIX-UHFFFAOYSA-N
MW2090.39 g/mol
LogP16.43
Rot. Bonds34
About 2-amino-N-[2-chloro-5-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-(piperidin-3-ylmethoxy)-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(propan-2-ylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-1,3-oxazole-4-carboxamide
2-amino-N-[2-chloro-5-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-(piperidin-3-ylmethoxy)-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(propan-2-ylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 161100916) has the molecular formula C100H107Cl5N26O15 and a molecular weight of 2090.39 g/mol. Its IUPAC name is 2-amino-N-[2-chloro-5-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-(piperidin-3-ylmethoxy)-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(propan-2-ylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-1,3-oxazole-4-carboxamide.
Molecular Properties
| Compound Name | 2-amino-N-[2-chloro-5-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-(piperidin-3-ylmethoxy)-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(propan-2-ylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-1,3-oxazole-4-carboxamide |
|---|---|
| PubChem CID | 161100916 |
| Molecular Formula | C100H107Cl5N26O15 |
| Molecular Weight | 2090.39 g/mol |
| Exact Mass | 2086.69 |
| IUPAC Name | 2-amino-N-[2-chloro-5-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-(piperidin-3-ylmethoxy)-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(propan-2-ylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-1,3-oxazole-4-carboxamide |
| SMILES | CC(C)NCCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1.CNCCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1.Nc1nc(C(=O)Nc2cc(-c3ccc(OC4CCNC4)nc3)ccc2Cl)co1.Nc1nc(C(=O)Nc2cc(-c3ccc(OCC4CCCNC4)nc3)ccc2Cl)co1.Nc1nc(C(=O)Nc2cc(-c3cnn(C4CCN(CCO)CC4)c3)ccc2Cl)co1 |
| InChI | InChI=1S/C21H22ClN5O3.C21H24ClN5O3.C20H23ClN6O3.C19H18ClN5O3.C19H20ClN5O3/c22-16-5-3-14(8-17(16)26-20(28)18-12-30-21(23)27-18)15-4-6-19(25-10-15)29-11-13-2-1-7-24-9-13;1-13(2)24-8-3-9-29-19-7-5-15(11-25-19)14-4-6-16(22)17(10-14)26-20(28)18-12-30-21(23)27-18;21-16-2-1-13(9-17(16)24-19(29)18-12-30-20(22)25-18)14-10-23-27(11-14)15-3-5-26(6-4-15)7-8-28;20-14-3-1-11(7-15(14)24-18(26)16-10-27-19(21)25-16)12-2-4-17(23-8-12)28-13-5-6-22-9-13;1-22-7-2-8-27-17-6-4-13(10-23-17)12-3-5-14(20)15(9-12)24-18(26)16-11-28-19(21)25-16/h3-6,8,10,12-13,24H,1-2,7,9,11H2,(H2,23,27)(H,26,28);4-7,10-13,24H,3,8-9H2,1-2H3,(H2,23,27)(H,26,28);1-2,9-12,15,28H,3-8H2,(H2,22,25)(H,24,29);1-4,7-8,10,13,22H,5-6,9H2,(H2,21,25)(H,24,26);3-6,9-11,22H,2,7-8H2,1H3,(H2,21,25)(H,24,26) |
| InChIKey | UIKGWFGMSDDPIX-UHFFFAOYSA-N |
| XLogP | 16.43 |
| TPSA | 583.64 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 146 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2090.39 |
| LogP ≤ 5 | 16.43 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 36 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-amino-N-[2-chloro-5-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-(piperidin-3-ylmethoxy)-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(propan-2-ylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-amino-N-[2-chloro-5-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-(piperidin-3-ylmethoxy)-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(propan-2-ylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-1,3-oxazole-4-carboxamide (CID 161100916) is 2-amino-N-[2-chloro-5-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-(piperidin-3-ylmethoxy)-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(propan-2-ylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[2-chloro-5-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-(piperidin-3-ylmethoxy)-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(propan-2-ylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[2-chloro-5-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-(piperidin-3-ylmethoxy)-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(propan-2-ylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-1,3-oxazole-4-carboxamide is CC(C)NCCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1.CNCCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1.Nc1nc(C(=O)Nc2cc(-c3ccc(OC4CCNC4)nc3)ccc2Cl)co1.Nc1nc(C(=O)Nc2cc(-c3ccc(OCC4CCCNC4)nc3)ccc2Cl)co1.Nc1nc(C(=O)Nc2cc(-c3cnn(C4CCN(CCO)CC4)c3)ccc2Cl)co1.
What is the InChIKey of 2-amino-N-[2-chloro-5-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-(piperidin-3-ylmethoxy)-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(propan-2-ylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is UIKGWFGMSDDPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3.C21H24ClN5O3.C20H23ClN6O3.C19H18ClN5O3.C19H20ClN5O3/c22-16-5-3-14(8-17(16)26-20(28)18-12-30-21(23)27-18)15-4-6-19(25-10-15)29-11-13-2-1-7-24-9-13;1-13(2)24-8-3-9-29-19-7-5-15(11-25-19)14-4-6-16(22)17(10-14)26-20(28)18-12-30-21(23)27-18;21-16-2-1-13(9-17(16)24-19(29)18-12-30-20(22)25-18)14-10-23-27(11-14)15-3-5-26(6-4-15)7-8-28;20-14-3-1-11(7-15(14)24-18(26)16-10-27-19(21)25-16)12-2-4-17(23-8-12)28-13-5-6-22-9-13;1-22-7-2-8-27-17-6-4-13(10-23-17)12-3-5-14(20)15(9-12)24-18(26)16-11-28-19(21)25-16/h3-6,8,10,12-13,24H,1-2,7,9,11H2,(H2,23,27)(H,26,28);4-7,10-13,24H,3,8-9H2,1-2H3,(H2,23,27)(H,26,28);1-2,9-12,15,28H,3-8H2,(H2,22,25)(H,24,29);1-4,7-8,10,13,22H,5-6,9H2,(H2,21,25)(H,24,26);3-6,9-11,22H,2,7-8H2,1H3,(H2,21,25)(H,24,26).
What are the key properties of 2-amino-N-[2-chloro-5-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-(piperidin-3-ylmethoxy)-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(propan-2-ylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-1,3-oxazole-4-carboxamide?
2-amino-N-[2-chloro-5-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-(piperidin-3-ylmethoxy)-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(propan-2-ylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 2090.39 g/mol, XLogP of 16.43, 34 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-chloro-5-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-(piperidin-3-ylmethoxy)-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-[6-[3-(propan-2-ylamino)propoxy]-3-pyridinyl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 161100916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161100916 — identifiers, structure, computed properties (public domain)
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