N-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide

C24H23BrN4O2S — CID 87261127

IUPACN-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide
SMILESCc1cccc(-c2sc(N)nc2C(=O)N2C3C[C@H]3C[C@H]2CNC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C24H23BrN4O2S/c1-13-4-2-5-14(8-13)21-20(28-24(26)32-21)23(31)29-18(10-16-11-19(16)29)12-27-22(30)15-6-3-7-17(25)9-15/h2-9,16,18-19H,10-12H2,1H3,(H2,26,28)(H,27,30)/t16-,18+,19?/m1/s1
InChIKeyURYSQMOHKJMWQI-FAZYOCGDSA-N
MW511.45 g/mol
LogP4.50
Rot. Bonds5

About N-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide

N-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide (PubChem CID 87261127) has the molecular formula C24H23BrN4O2S and a molecular weight of 511.45 g/mol. Its IUPAC name is N-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide
PubChem CID87261127
Molecular FormulaC24H23BrN4O2S
Molecular Weight511.45 g/mol
Exact Mass510.07
IUPAC NameN-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide
SMILESCc1cccc(-c2sc(N)nc2C(=O)N2C3C[C@H]3C[C@H]2CNC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C24H23BrN4O2S/c1-13-4-2-5-14(8-13)21-20(28-24(26)32-21)23(31)29-18(10-16-11-19(16)29)12-27-22(30)15-6-3-7-17(25)9-15/h2-9,16,18-19H,10-12H2,1H3,(H2,26,28)(H,27,30)/t16-,18+,19?/m1/s1
InChIKeyURYSQMOHKJMWQI-FAZYOCGDSA-N
XLogP4.50
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide?
The IUPAC name of N-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide (CID 87261127) is N-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide.
What is the SMILES notation for N-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide?
The canonical SMILES for N-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide is Cc1cccc(-c2sc(N)nc2C(=O)N2C3C[C@H]3C[C@H]2CNC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of N-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide?
The InChIKey is URYSQMOHKJMWQI-FAZYOCGDSA-N. The full InChI is InChI=1S/C24H23BrN4O2S/c1-13-4-2-5-14(8-13)21-20(28-24(26)32-21)23(31)29-18(10-16-11-19(16)29)12-27-22(30)15-6-3-7-17(25)9-15/h2-9,16,18-19H,10-12H2,1H3,(H2,26,28)(H,27,30)/t16-,18+,19?/m1/s1.
What are the key properties of N-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide?
N-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide has a molecular weight of 511.45 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide is sourced from PubChem (CID 87261127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).