About 2-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-5-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,3-thiazole-4-carboxamide
2-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-5-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,3-thiazole-4-carboxamide (PubChem CID 123449965) has the molecular formula C27H29N5O3S
and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-5-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,3-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | 2-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-5-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,3-thiazole-4-carboxamide |
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| PubChem CID | 123449965 |
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| Molecular Formula | C27H29N5O3S |
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| Molecular Weight | 503.63 g/mol |
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| Exact Mass | 503.20 |
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| IUPAC Name | 2-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-5-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,3-thiazole-4-carboxamide |
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| SMILES | NC(=O)c1nc(Nc2ccc3cc(CO)ccc3c2)sc1NCc1ccc(CN2CCOCC2)cc1 |
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| InChI | InChI=1S/C27H29N5O3S/c28-25(34)24-26(29-15-18-1-3-19(4-2-18)16-32-9-11-35-12-10-32)36-27(31-24)30-23-8-7-21-13-20(17-33)5-6-22(21)14-23/h1-8,13-14,29,33H,9-12,15-17H2,(H2,28,34)(H,30,31) |
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| InChIKey | FGQJEOJZUMBRLA-UHFFFAOYSA-N |
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| XLogP | 4.08 |
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| TPSA | 112.74 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.63 |
| LogP ≤ 5 | 4.08 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-5-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-5-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,3-thiazole-4-carboxamide (CID 123449965) is 2-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-5-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-5-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-5-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,3-thiazole-4-carboxamide is NC(=O)c1nc(Nc2ccc3cc(CO)ccc3c2)sc1NCc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 2-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-5-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,3-thiazole-4-carboxamide?
The InChIKey is FGQJEOJZUMBRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c28-25(34)24-26(29-15-18-1-3-19(4-2-18)16-32-9-11-35-12-10-32)36-27(31-24)30-23-8-7-21-13-20(17-33)5-6-22(21)14-23/h1-8,13-14,29,33H,9-12,15-17H2,(H2,28,34)(H,30,31).
What are the key properties of 2-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-5-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,3-thiazole-4-carboxamide?
2-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-5-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,3-thiazole-4-carboxamide has a molecular weight of 503.63 g/mol, XLogP of 4.08, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-5-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123449965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).