N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide

C25H22FN3O4S — CID 67081374

IUPACN-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESCc1nc(C(=O)N2C(CNC(=O)c3cccc4c3OCO4)CC3C[C@@H]32)c(-c2cccc(F)c2)s1
InChIInChI=1S/C25H22FN3O4S/c1-13-28-21(23(34-13)14-4-2-5-16(26)8-14)25(31)29-17(9-15-10-19(15)29)11-27-24(30)18-6-3-7-20-22(18)33-12-32-20/h2-8,15,17,19H,9-12H2,1H3,(H,27,30)/t15?,17?,19-/m0/s1
InChIKeyRUNJGURNLBVIFZ-KVWWFHCMSA-N
MW479.53 g/mol
LogP4.02
Rot. Bonds5

About N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide

N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 67081374) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
PubChem CID67081374
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC NameN-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESCc1nc(C(=O)N2C(CNC(=O)c3cccc4c3OCO4)CC3C[C@@H]32)c(-c2cccc(F)c2)s1
InChIInChI=1S/C25H22FN3O4S/c1-13-28-21(23(34-13)14-4-2-5-16(26)8-14)25(31)29-17(9-15-10-19(15)29)11-27-24(30)18-6-3-7-20-22(18)33-12-32-20/h2-8,15,17,19H,9-12H2,1H3,(H,27,30)/t15?,17?,19-/m0/s1
InChIKeyRUNJGURNLBVIFZ-KVWWFHCMSA-N
XLogP4.02
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide (CID 67081374) is N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide is Cc1nc(C(=O)N2C(CNC(=O)c3cccc4c3OCO4)CC3C[C@@H]32)c(-c2cccc(F)c2)s1.
What is the InChIKey of N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is RUNJGURNLBVIFZ-KVWWFHCMSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-13-28-21(23(34-13)14-4-2-5-16(26)8-14)25(31)29-17(9-15-10-19(15)29)11-27-24(30)18-6-3-7-20-22(18)33-12-32-20/h2-8,15,17,19H,9-12H2,1H3,(H,27,30)/t15?,17?,19-/m0/s1.
What are the key properties of N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide?
N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 479.53 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 67081374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).