3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide

C24H21BrClN3O2S — CID 25181981

IUPAC3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
SMILESCc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc(Br)c2)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C24H21BrClN3O2S/c1-13-28-21(22(32-13)14-4-3-7-18(26)9-14)24(31)29-12-16-10-19(16)20(29)11-27-23(30)15-5-2-6-17(25)8-15/h2-9,16,19-20H,10-12H2,1H3,(H,27,30)/t16-,19-,20+/m0/s1
InChIKeyIOLHUMDCKYELQS-FFZOFVMBSA-N
MW530.88 g/mol
LogP5.42
Rot. Bonds5

About 3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide

3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (PubChem CID 25181981) has the molecular formula C24H21BrClN3O2S and a molecular weight of 530.88 g/mol. Its IUPAC name is 3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
PubChem CID25181981
Molecular FormulaC24H21BrClN3O2S
Molecular Weight530.88 g/mol
Exact Mass529.02
IUPAC Name3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
SMILESCc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc(Br)c2)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C24H21BrClN3O2S/c1-13-28-21(22(32-13)14-4-3-7-18(26)9-14)24(31)29-12-16-10-19(16)20(29)11-27-23(30)15-5-2-6-17(25)8-15/h2-9,16,19-20H,10-12H2,1H3,(H,27,30)/t16-,19-,20+/m0/s1
InChIKeyIOLHUMDCKYELQS-FFZOFVMBSA-N
XLogP5.42
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.88
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (CID 25181981) is 3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is Cc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc(Br)c2)c(-c2cccc(Cl)c2)s1.
What is the InChIKey of 3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The InChIKey is IOLHUMDCKYELQS-FFZOFVMBSA-N. The full InChI is InChI=1S/C24H21BrClN3O2S/c1-13-28-21(22(32-13)14-4-3-7-18(26)9-14)24(31)29-12-16-10-19(16)20(29)11-27-23(30)15-5-2-6-17(25)8-15/h2-9,16,19-20H,10-12H2,1H3,(H,27,30)/t16-,19-,20+/m0/s1.
What are the key properties of 3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide has a molecular weight of 530.88 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is sourced from PubChem (CID 25181981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).