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

C25H23BrN2O2S — CID 66998762

IUPAC3-bromo-N-[[(2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
SMILESCc1ccc(-c2sccc2C(=O)N2C[C@@H]3CC3[C@H]2CNC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C25H23BrN2O2S/c1-15-5-7-16(8-6-15)23-20(9-10-31-23)25(30)28-14-18-12-21(18)22(28)13-27-24(29)17-3-2-4-19(26)11-17/h2-11,18,21-22H,12-14H2,1H3,(H,27,29)/t18-,21?,22+/m0/s1
InChIKeyYHADWGHBVHHELC-IDTFUIECSA-N
MW495.44 g/mol
LogP5.38
Rot. Bonds5

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

3-bromo-N-[[(2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (PubChem CID 66998762) has the molecular formula C25H23BrN2O2S and a molecular weight of 495.44 g/mol. Its IUPAC name is 3-bromo-N-[[(2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[(2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
PubChem CID66998762
Molecular FormulaC25H23BrN2O2S
Molecular Weight495.44 g/mol
Exact Mass494.07
IUPAC Name3-bromo-N-[[(2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
SMILESCc1ccc(-c2sccc2C(=O)N2C[C@@H]3CC3[C@H]2CNC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C25H23BrN2O2S/c1-15-5-7-16(8-6-15)23-20(9-10-31-23)25(30)28-14-18-12-21(18)22(28)13-27-24(29)17-3-2-4-19(26)11-17/h2-11,18,21-22H,12-14H2,1H3,(H,27,29)/t18-,21?,22+/m0/s1
InChIKeyYHADWGHBVHHELC-IDTFUIECSA-N
XLogP5.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.44
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide
CID 66998566
2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 66997979
6-methyl-N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 66998657
N-[[(2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-bromobenzamide
CID 87456511
(6-methylimidazo[2,1-b][1,3]thiazol-5-yl) N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
CID 68634075
N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide
CID 57489275
N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 87456817
2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 24815676
3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 24815099
N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylphenyl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 91259670
3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 68634107
(1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 68632511

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[(2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (CID 66998762) is 3-bromo-N-[[(2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[(2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[(2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is Cc1ccc(-c2sccc2C(=O)N2C[C@@H]3CC3[C@H]2CNC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[(2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The InChIKey is YHADWGHBVHHELC-IDTFUIECSA-N. The full InChI is InChI=1S/C25H23BrN2O2S/c1-15-5-7-16(8-6-15)23-20(9-10-31-23)25(30)28-14-18-12-21(18)22(28)13-27-24(29)17-3-2-4-19(26)11-17/h2-11,18,21-22H,12-14H2,1H3,(H,27,29)/t18-,21?,22+/m0/s1.
What are the key properties of 3-bromo-N-[[(2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
3-bromo-N-[[(2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide has a molecular weight of 495.44 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is sourced from PubChem (CID 66998762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).