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

C29H32FN3O4S — CID 129158799

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
• PubChem CID: 129158799
• Molecular Formula: C29H32FN3O4S
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.21
• 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
• SMILES: COc1ccc(CN2CC3C(C2)C3CN(C(=O)Oc2cccs2)c2ccc(N3CCOCC3)c(F)c2)cc1
• 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
• InChIKey: FAVRAWYNWJLAPZ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 54.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).