2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
C34H42ClN9O4S — CID 155550392
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/N=C(\N)c4cccc(Cl)c4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C34H42ClN9O4S/c1-21(2)8-9-28-29(33(47)37-10-11-44-12-14-48-15-13-44)40-34(49-28)41-32(46)27-18-25(20-43(27)4)39-31(45)26-17-24(19-42(26)3)38-30(36)22-6-5-7-23(35)16-22/h5-7,16-21H,8-15H2,1-4H3,(H2,36,38)(H,37,47)(H,39,45)(H,40,41,46)
InChIKeyDWCNVZABIKEPEV-UHFFFAOYSA-N
MW708.29 g/mol
LogP4.67
Rot. Bonds13
About 2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 155550392) has the molecular formula C34H42ClN9O4S and a molecular weight of 708.29 g/mol. Its IUPAC name is 2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | 2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide |
|---|---|
| PubChem CID | 155550392 |
| Molecular Formula | C34H42ClN9O4S |
| Molecular Weight | 708.29 g/mol |
| Exact Mass | 707.28 |
| IUPAC Name | 2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide |
| SMILES | CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/N=C(\N)c4cccc(Cl)c4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1 |
| InChI | InChI=1S/C34H42ClN9O4S/c1-21(2)8-9-28-29(33(47)37-10-11-44-12-14-48-15-13-44)40-34(49-28)41-32(46)27-18-25(20-43(27)4)39-31(45)26-17-24(19-42(26)3)38-30(36)22-6-5-7-23(35)16-22/h5-7,16-21H,8-15H2,1-4H3,(H2,36,38)(H,37,47)(H,39,45)(H,40,41,46) |
| InChIKey | DWCNVZABIKEPEV-UHFFFAOYSA-N |
| XLogP | 4.67 |
| TPSA | 160.90 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 49 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 708.29 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (CID 155550392) is 2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/N=C(\N)c4cccc(Cl)c4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DWCNVZABIKEPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN9O4S/c1-21(2)8-9-28-29(33(47)37-10-11-44-12-14-48-15-13-44)40-34(49-28)41-32(46)27-18-25(20-43(27)4)39-31(45)26-17-24(19-42(26)3)38-30(36)22-6-5-7-23(35)16-22/h5-7,16-21H,8-15H2,1-4H3,(H2,36,38)(H,37,47)(H,39,45)(H,40,41,46).
What are the key properties of 2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 708.29 g/mol, XLogP of 4.67, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155550392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155550392 — identifiers, structure, computed properties (public domain)
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