2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one

C34H46N4OS — CID 58728009

IUPAC2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one
SMILESCSc1ccc(C2(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C34H46N4OS/c1-24-35-30-8-6-7-9-31(30)38(24)28-22-26-12-13-27(23-28)37(26)21-18-34(25-10-14-29(40-5)15-11-25)16-19-36(20-17-34)32(39)33(2,3)4/h6-11,14-15,26-28H,12-13,16-23H2,1-5H3/t26-,27+,28?
InChIKeyDKPOZAQGUNBXKX-FITHBNAOSA-N
MW558.84 g/mol
LogP7.23
Rot. Bonds6

About 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one (PubChem CID 58728009) has the molecular formula C34H46N4OS and a molecular weight of 558.84 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one
PubChem CID58728009
Molecular FormulaC34H46N4OS
Molecular Weight558.84 g/mol
Exact Mass558.34
IUPAC Name2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one
SMILESCSc1ccc(C2(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C34H46N4OS/c1-24-35-30-8-6-7-9-31(30)38(24)28-22-26-12-13-27(23-28)37(26)21-18-34(25-10-14-29(40-5)15-11-25)16-19-36(20-17-34)32(39)33(2,3)4/h6-11,14-15,26-28H,12-13,16-23H2,1-5H3/t26-,27+,28?
InChIKeyDKPOZAQGUNBXKX-FITHBNAOSA-N
XLogP7.23
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.84
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one 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

2,2-dimethyl-1-[4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfonylphenyl)piperidin-1-yl]propan-1-one
CID 142910292
1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 44568904
N-[2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 58728466
3-hydroxy-2,2-dimethyl-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one
CID 54585970
2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride
CID 68676234
2-ethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoic acid
CID 58727771
2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
CID 58728833
ethyl 2,2-dimethyl-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-3-oxopropanoate
CID 58728322
4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N,N-di(propan-2-yl)piperidine-1-carboxamide
CID 44573299
ethane;[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone
CID 91268027
3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid
CID 10031065
tert-butyl N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 68676967

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one (CID 58728009) is 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one is CSc1ccc(C2(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one?
The InChIKey is DKPOZAQGUNBXKX-FITHBNAOSA-N. The full InChI is InChI=1S/C34H46N4OS/c1-24-35-30-8-6-7-9-31(30)38(24)28-22-26-12-13-27(23-28)37(26)21-18-34(25-10-14-29(40-5)15-11-25)16-19-36(20-17-34)32(39)33(2,3)4/h6-11,14-15,26-28H,12-13,16-23H2,1-5H3/t26-,27+,28?.
What are the key properties of 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one has a molecular weight of 558.84 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-methylsulfanylphenyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58728009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).