N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C28H28N2O4S — CID 90857076

IUPACN-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCc1csc(-c2c(C)cccc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cccc3c2OCCO3)c1
InChIInChI=1S/C28H28N2O4S/c1-16-11-24(35-15-16)25-17(2)5-3-6-19(25)28(32)30-14-18-12-21(18)22(30)13-29-27(31)20-7-4-8-23-26(20)34-10-9-33-23/h3-8,11,15,18,21-22H,9-10,12-14H2,1-2H3,(H,29,31)/t18-,21-,22-/m1/s1
InChIKeyIIKGZRXJCKTSHG-STZQEDGTSA-N
MW488.61 g/mol
LogP4.69
Rot. Bonds5

About N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 90857076) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID90857076
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC NameN-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCc1csc(-c2c(C)cccc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cccc3c2OCCO3)c1
InChIInChI=1S/C28H28N2O4S/c1-16-11-24(35-15-16)25-17(2)5-3-6-19(25)28(32)30-14-18-12-21(18)22(30)13-29-27(31)20-7-4-8-23-26(20)34-10-9-33-23/h3-8,11,15,18,21-22H,9-10,12-14H2,1-2H3,(H,29,31)/t18-,21-,22-/m1/s1
InChIKeyIIKGZRXJCKTSHG-STZQEDGTSA-N
XLogP4.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 90857076) is N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is Cc1csc(-c2c(C)cccc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cccc3c2OCCO3)c1.
What is the InChIKey of N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is IIKGZRXJCKTSHG-STZQEDGTSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-16-11-24(35-15-16)25-17(2)5-3-6-19(25)28(32)30-14-18-12-21(18)22(30)13-29-27(31)20-7-4-8-23-26(20)34-10-9-33-23/h3-8,11,15,18,21-22H,9-10,12-14H2,1-2H3,(H,29,31)/t18-,21-,22-/m1/s1.
What are the key properties of N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylthiophen-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 90857076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).