thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate

C28H36FN3O4S — CID 129158880

About thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate

thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate (PubChem CID 129158880) has the molecular formula C28H36FN3O4S and a molecular weight of 529.68 g/mol. Its IUPAC name is thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(1-hydroxycyclohexyl)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-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
• PubChem CID: 129158880
• Molecular Formula: C28H36FN3O4S
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.24
• IUPAC Name: thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
• SMILES: O=C(Oc1cccs1)N(CC1C2CN(CC3(O)CCCCC3)CC21)c1ccc(N2CCOCC2)c(F)c1
• InChI: InChI=1S/C28H36FN3O4S/c29-24-15-20(6-7-25(24)31-10-12-35-13-11-31)32(27(33)36-26-5-4-14-37-26)18-23-21-16-30(17-22(21)23)19-28(34)8-2-1-3-9-28/h4-7,14-15,21-23,34H,1-3,8-13,16-19H2
• InChIKey: LFTVVROYLHAQRT-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 65.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(1-hydroxycyclohexyl)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-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate (CID 129158880) is thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(1-hydroxycyclohexyl)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-[(1-hydroxycyclohexyl)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-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate is O=C(Oc1cccs1)N(CC1C2CN(CC3(O)CCCCC3)CC21)c1ccc(N2CCOCC2)c(F)c1.

What is the InChIKey of thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?

The InChIKey is LFTVVROYLHAQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O4S/c29-24-15-20(6-7-25(24)31-10-12-35-13-11-31)32(27(33)36-26-5-4-14-37-26)18-23-21-16-30(17-22(21)23)19-28(34)8-2-1-3-9-28/h4-7,14-15,21-23,34H,1-3,8-13,16-19H2.

What are the key properties of thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?

thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate has a molecular weight of 529.68 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 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-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate is sourced from PubChem (CID 129158880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).