About 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]thiophene-2-carboxamide
5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]thiophene-2-carboxamide (PubChem CID 11851580) has the molecular formula C32H35N5O4S
and a molecular weight of 585.73 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]thiophene-2-carboxamide |
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| PubChem CID | 11851580 |
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| Molecular Formula | C32H35N5O4S |
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| Molecular Weight | 585.73 g/mol |
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| Exact Mass | 585.24 |
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| IUPAC Name | 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]thiophene-2-carboxamide |
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| SMILES | Cc1c(NC(=O)c2ccc(C(C)(C)C)s2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 |
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| InChI | InChI=1S/C32H35N5O4S/c1-20-23(7-6-8-24(20)35-29(38)26-13-14-27(42-26)32(2,3)4)25-19-36(5)31(40)28(34-25)33-22-11-9-21(10-12-22)30(39)37-15-17-41-18-16-37/h6-14,19H,15-18H2,1-5H3,(H,33,34)(H,35,38) |
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| InChIKey | LLGWZKGWHZQPKD-UHFFFAOYSA-N |
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| XLogP | 5.58 |
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| TPSA | 105.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.73 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]thiophene-2-carboxamide (CID 11851580) is 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]thiophene-2-carboxamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)s2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1.
What is the InChIKey of 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is LLGWZKGWHZQPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4S/c1-20-23(7-6-8-24(20)35-29(38)26-13-14-27(42-26)32(2,3)4)25-19-36(5)31(40)28(34-25)33-22-11-9-21(10-12-22)30(39)37-15-17-41-18-16-37/h6-14,19H,15-18H2,1-5H3,(H,33,34)(H,35,38).
What are the key properties of 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]thiophene-2-carboxamide?
5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 585.73 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 11851580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).