(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid

C24H24N2O2S — CID 68972298

IUPAC(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid
SMILESO=C(O)N(CC1C2CN(Cc3ccccc3)CC21)c1ccccc1-c1cccs1
InChIInChI=1S/C24H24N2O2S/c27-24(28)26(22-10-5-4-9-18(22)23-11-6-12-29-23)16-21-19-14-25(15-20(19)21)13-17-7-2-1-3-8-17/h1-12,19-21H,13-16H2,(H,27,28)
InChIKeyIBVZDJBUHLUJFQ-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.28
Rot. Bonds6

About (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid

(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid (PubChem CID 68972298) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid.

Molecular Properties

Compound Name(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid
PubChem CID68972298
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid
SMILESO=C(O)N(CC1C2CN(Cc3ccccc3)CC21)c1ccccc1-c1cccs1
InChIInChI=1S/C24H24N2O2S/c27-24(28)26(22-10-5-4-9-18(22)23-11-6-12-29-23)16-21-19-14-25(15-20(19)21)13-17-7-2-1-3-8-17/h1-12,19-21H,13-16H2,(H,27,28)
InChIKeyIBVZDJBUHLUJFQ-UHFFFAOYSA-N
XLogP5.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-[2-(2,4-difluorophenyl)phenyl]carbamic acid
CID 68971353
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl-[2-(4-tert-butylphenyl)phenyl]carbamic acid
CID 68972683
[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride
CID 89440832
[(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 98160357
1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 165457313
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride
CID 25120361
1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile
CID 138522849
1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid
CID 87319229
1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 17449182
4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid
CID 167900776

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid?
The IUPAC name of (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid (CID 68972298) is (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid.
What is the SMILES notation for (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid?
The canonical SMILES for (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid is O=C(O)N(CC1C2CN(Cc3ccccc3)CC21)c1ccccc1-c1cccs1.
What is the InChIKey of (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid?
The InChIKey is IBVZDJBUHLUJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c27-24(28)26(22-10-5-4-9-18(22)23-11-6-12-29-23)16-21-19-14-25(15-20(19)21)13-17-7-2-1-3-8-17/h1-12,19-21H,13-16H2,(H,27,28).
What are the key properties of (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid?
(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid has a molecular weight of 404.54 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-(2-thiophen-2-ylphenyl)carbamic acid is sourced from PubChem (CID 68972298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).