About thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate (PubChem CID 129158799) has the molecular formula C29H32FN3O4S
and a molecular weight of 537.66 g/mol. Its IUPAC name is thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate.
Molecular Properties
| Compound Name | thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate |
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| PubChem CID | 129158799 |
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| Molecular Formula | C29H32FN3O4S |
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| Molecular Weight | 537.66 g/mol |
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| Exact Mass | 537.21 |
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| IUPAC Name | thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate |
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| SMILES | COc1ccc(CN2CC3C(C2)C3CN(C(=O)Oc2cccs2)c2ccc(N3CCOCC3)c(F)c2)cc1 |
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| InChI | InChI=1S/C29H32FN3O4S/c1-35-22-7-4-20(5-8-22)16-31-17-23-24(18-31)25(23)19-33(29(34)37-28-3-2-14-38-28)21-6-9-27(26(30)15-21)32-10-12-36-13-11-32/h2-9,14-15,23-25H,10-13,16-19H2,1H3 |
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| InChIKey | FAVRAWYNWJLAPZ-UHFFFAOYSA-N |
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| XLogP | 5.12 |
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| TPSA | 54.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.66 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Analyze thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?
The IUPAC name of thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate (CID 129158799) is thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate.
What is the SMILES notation for thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?
The canonical SMILES for thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate is COc1ccc(CN2CC3C(C2)C3CN(C(=O)Oc2cccs2)c2ccc(N3CCOCC3)c(F)c2)cc1.
What is the InChIKey of thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?
The InChIKey is FAVRAWYNWJLAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4S/c1-35-22-7-4-20(5-8-22)16-31-17-23-24(18-31)25(23)19-33(29(34)37-28-3-2-14-38-28)21-6-9-27(26(30)15-21)32-10-12-36-13-11-32/h2-9,14-15,23-25H,10-13,16-19H2,1H3.
What are the key properties of thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?
thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate has a molecular weight of 537.66 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate is sourced from PubChem (CID 129158799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).