1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone

C52H79BrN12O7S2Si — CID 161373828

IUPAC1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone
SMILESCC(=O)c1c2c(c(N)c3c1CCC3)CCC2.CC(=O)c1c2c(c(Nc3n[nH]c(S(=O)(=O)N4CCC(N(C)C)CC4)n3)c3c1CCC3)CCC2.CN(C)C1CCN(S(=O)(=O)c2nc(Br)nn2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C23H32N6O3S.C15H30BrN5O3SSi.C14H17NO/c1-14(30)20-16-6-4-8-18(16)21(19-9-5-7-17(19)20)24-22-25-23(27-26-22)33(31,32)29-12-10-15(11-13-29)28(2)3;1-19(2)13-6-8-20(9-7-13)25(22,23)15-17-14(16)18-21(15)12-24-10-11-26(3,4)5;1-8(16)13-9-4-2-6-11(9)14(15)12-7-3-5-10(12)13/h15H,4-13H2,1-3H3,(H2,24,25,26,27);13H,6-12H2,1-5H3;2-7,15H2,1H3
InChIKeyVQUXFAVKSPGKJW-UHFFFAOYSA-N
MW1156.40 g/mol
LogP6.96
Rot. Bonds15

About 1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone

1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone (PubChem CID 161373828) has the molecular formula C52H79BrN12O7S2Si and a molecular weight of 1156.40 g/mol. Its IUPAC name is 1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone.

Molecular Properties

Compound Name1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone
PubChem CID161373828
Molecular FormulaC52H79BrN12O7S2Si
Molecular Weight1156.40 g/mol
Exact Mass1154.46
IUPAC Name1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone
SMILESCC(=O)c1c2c(c(N)c3c1CCC3)CCC2.CC(=O)c1c2c(c(Nc3n[nH]c(S(=O)(=O)N4CCC(N(C)C)CC4)n3)c3c1CCC3)CCC2.CN(C)C1CCN(S(=O)(=O)c2nc(Br)nn2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C23H32N6O3S.C15H30BrN5O3SSi.C14H17NO/c1-14(30)20-16-6-4-8-18(16)21(19-9-5-7-17(19)20)24-22-25-23(27-26-22)33(31,32)29-12-10-15(11-13-29)28(2)3;1-19(2)13-6-8-20(9-7-13)25(22,23)15-17-14(16)18-21(15)12-24-10-11-26(3,4)5;1-8(16)13-9-4-2-6-11(9)14(15)12-7-3-5-10(12)13/h15H,4-13H2,1-3H3,(H2,24,25,26,27);13H,6-12H2,1-5H3;2-7,15H2,1H3
InChIKeyVQUXFAVKSPGKJW-UHFFFAOYSA-N
XLogP6.96
TPSA234.94 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.40
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone 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

cyclopentanol;1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-ol;5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 159760993
5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine;methoxymethylcyclopentane
CID 160825439
7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile
CID 161317060
2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153356807
3-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propan-1-ol
CID 153356873
2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153357237
5-(benzenesulfonyl)-N-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-1H-1,2,4-triazol-3-amine;2-[(5-bromo-3-phenyl-1,2,4-triazol-1-yl)methoxy]ethyl-trimethylsilane;4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylaniline;sulfur dioxide
CID 159763422
2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol
CID 157054177
5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
CID 150724489
5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
CID 175958107
5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
CID 162462252
1-(2-amino-3,6-dimethylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 103171174

Frequently Asked Questions

What is the IUPAC name of 1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone?
The IUPAC name of 1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone (CID 161373828) is 1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone.
What is the SMILES notation for 1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone?
The canonical SMILES for 1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone is CC(=O)c1c2c(c(N)c3c1CCC3)CCC2.CC(=O)c1c2c(c(Nc3n[nH]c(S(=O)(=O)N4CCC(N(C)C)CC4)n3)c3c1CCC3)CCC2.CN(C)C1CCN(S(=O)(=O)c2nc(Br)nn2COCC[Si](C)(C)C)CC1.
What is the InChIKey of 1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone?
The InChIKey is VQUXFAVKSPGKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S.C15H30BrN5O3SSi.C14H17NO/c1-14(30)20-16-6-4-8-18(16)21(19-9-5-7-17(19)20)24-22-25-23(27-26-22)33(31,32)29-12-10-15(11-13-29)28(2)3;1-19(2)13-6-8-20(9-7-13)25(22,23)15-17-14(16)18-21(15)12-24-10-11-26(3,4)5;1-8(16)13-9-4-2-6-11(9)14(15)12-7-3-5-10(12)13/h15H,4-13H2,1-3H3,(H2,24,25,26,27);13H,6-12H2,1-5H3;2-7,15H2,1H3.
What are the key properties of 1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone?
1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone has a molecular weight of 1156.40 g/mol, XLogP of 6.96, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone is sourced from PubChem (CID 161373828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).