About [5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
[5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (PubChem CID 146565794) has the molecular formula C23H28FN5O4S2
and a molecular weight of 521.64 g/mol. Its IUPAC name is [5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.
Molecular Properties
| Compound Name | [5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid |
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| PubChem CID | 146565794 |
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| Molecular Formula | C23H28FN5O4S2 |
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| Molecular Weight | 521.64 g/mol |
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| Exact Mass | 521.16 |
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| IUPAC Name | [5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid |
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| SMILES | Cc1nc(S(=O)(=O)N(C(=O)O)c2cscn2)ccc1NCc1c(F)cccc1CN(C)C(C)(C)C |
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| InChI | InChI=1S/C23H28FN5O4S2/c1-15-19(25-11-17-16(7-6-8-18(17)24)12-28(5)23(2,3)4)9-10-21(27-15)35(32,33)29(22(30)31)20-13-34-14-26-20/h6-10,13-14,25H,11-12H2,1-5H3,(H,30,31) |
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| InChIKey | PVUYTMOMGHDACT-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 115.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.64 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The IUPAC name of [5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (CID 146565794) is [5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.
What is the SMILES notation for [5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The canonical SMILES for [5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is Cc1nc(S(=O)(=O)N(C(=O)O)c2cscn2)ccc1NCc1c(F)cccc1CN(C)C(C)(C)C.
What is the InChIKey of [5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The InChIKey is PVUYTMOMGHDACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4S2/c1-15-19(25-11-17-16(7-6-8-18(17)24)12-28(5)23(2,3)4)9-10-21(27-15)35(32,33)29(22(30)31)20-13-34-14-26-20/h6-10,13-14,25H,11-12H2,1-5H3,(H,30,31).
What are the key properties of [5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
[5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid has a molecular weight of 521.64 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is sourced from PubChem (CID 146565794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).