N,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride

C26H36ClN3OS — CID 70214607

IUPACN,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(SC)c2)C2CC3CCC(C2)N3C)cc1.Cl
InChIInChI=1S/C26H35N3OS.ClH/c1-5-28(6-2)26(30)19-10-12-20(13-11-19)29(23-8-7-9-25(18-23)31-4)24-16-21-14-15-22(17-24)27(21)3;/h7-13,18,21-22,24H,5-6,14-17H2,1-4H3;1H
InChIKeyPEPLRGZZJQGWFV-UHFFFAOYSA-N
MW474.11 g/mol
LogP6.08
Rot. Bonds7

About N,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride

N,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride (PubChem CID 70214607) has the molecular formula C26H36ClN3OS and a molecular weight of 474.11 g/mol. Its IUPAC name is N,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride
PubChem CID70214607
Molecular FormulaC26H36ClN3OS
Molecular Weight474.11 g/mol
Exact Mass473.23
IUPAC NameN,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(SC)c2)C2CC3CCC(C2)N3C)cc1.Cl
InChIInChI=1S/C26H35N3OS.ClH/c1-5-28(6-2)26(30)19-10-12-20(13-11-19)29(23-8-7-9-25(18-23)31-4)24-16-21-14-15-22(17-24)27(21)3;/h7-13,18,21-22,24H,5-6,14-17H2,1-4H3;1H
InChIKeyPEPLRGZZJQGWFV-UHFFFAOYSA-N
XLogP6.08
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.11
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

4-(N-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)anilino)-N,N-diethylbenzamide
CID 10139424
3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride
CID 70098095
4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide
CID 101062548
N,N-diethyl-4-(3-hydroxy-N-[1-(2-phenylpropyl)piperidin-4-yl]anilino)benzamide
CID 45486062
3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid
CID 21031259
4-(N-[1-(2,3-dihydro-1H-imidazol-4-ylmethyl)piperidin-4-yl]-3-hydroxyanilino)-N,N-diethylbenzamide
CID 142071760
N,N-diethyl-4-[naphthalen-2-yl(piperidin-4-yl)amino]benzamide
CID 12988887
N,N-diethyl-4-methylsulfanylbenzamide;ethane
CID 145226293
4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride
CID 70213507
3-[4-(diethylcarbamoyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]anilino]benzamide
CID 10184643
N-butyl-4-fluoro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride
CID 3075075
N,N-diethyl-4-(3-hydroxy-N-[(3R,4S)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide
CID 101103653

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride?
The IUPAC name of N,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride (CID 70214607) is N,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride.
What is the SMILES notation for N,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride?
The canonical SMILES for N,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride is CCN(CC)C(=O)c1ccc(N(c2cccc(SC)c2)C2CC3CCC(C2)N3C)cc1.Cl.
What is the InChIKey of N,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride?
The InChIKey is PEPLRGZZJQGWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3OS.ClH/c1-5-28(6-2)26(30)19-10-12-20(13-11-19)29(23-8-7-9-25(18-23)31-4)24-16-21-14-15-22(17-24)27(21)3;/h7-13,18,21-22,24H,5-6,14-17H2,1-4H3;1H.
What are the key properties of N,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride?
N,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride has a molecular weight of 474.11 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride is sourced from PubChem (CID 70214607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).