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

IUPACthiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
SMILESO=C(Oc1cccs1)N(CC1C2CN(CC3(O)CCCCC3)CC21)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=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
InChIKeyLFTVVROYLHAQRT-UHFFFAOYSA-N
MW529.68 g/mol
LogP4.60
Rot. Bonds7

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 Namethiophen-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 CID129158880
Molecular FormulaC28H36FN3O4S
Molecular Weight529.68 g/mol
Exact Mass529.24
IUPAC Namethiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
SMILESO=C(Oc1cccs1)N(CC1C2CN(CC3(O)CCCCC3)CC21)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=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
InChIKeyLFTVVROYLHAQRT-UHFFFAOYSA-N
XLogP4.60
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[(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).