6-(4-benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine

C51H50ClF3N8O8S2 — CID 158011344

IUPAC6-(4-benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine
SMILESNc1ccc(N2CCC(S(=O)(=O)Cc3ccccc3)CC2)nc1.O=C(Cc1ccc(N2CCC(S(=O)(=O)Cc3ccccc3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C29H26F3N3O4S.C17H21N3O2S.C5H3ClN2O2/c30-29(31,32)27-26(34-28(39-27)22-9-5-2-6-10-22)24(36)17-21-11-12-25(33-18-21)35-15-13-23(14-16-35)40(37,38)19-20-7-3-1-4-8-20;18-15-6-7-17(19-12-15)20-10-8-16(9-11-20)23(21,22)13-14-4-2-1-3-5-14;6-5-2-1-4(3-7-5)8(9)10/h1-12,18,23H,13-17,19H2;1-7,12,16H,8-11,13,18H2;1-3H
InChIKeyFEXPTXWVQKADIW-UHFFFAOYSA-N
MW1059.59 g/mol
LogP9.66
Rot. Bonds13

About 6-(4-benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine

6-(4-benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine (PubChem CID 158011344) has the molecular formula C51H50ClF3N8O8S2 and a molecular weight of 1059.59 g/mol. Its IUPAC name is 6-(4-benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine.

Molecular Properties

Compound Name6-(4-benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine
PubChem CID158011344
Molecular FormulaC51H50ClF3N8O8S2
Molecular Weight1059.59 g/mol
Exact Mass1058.28
IUPAC Name6-(4-benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine
SMILESNc1ccc(N2CCC(S(=O)(=O)Cc3ccccc3)CC2)nc1.O=C(Cc1ccc(N2CCC(S(=O)(=O)Cc3ccccc3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C29H26F3N3O4S.C17H21N3O2S.C5H3ClN2O2/c30-29(31,32)27-26(34-28(39-27)22-9-5-2-6-10-22)24(36)17-21-11-12-25(33-18-21)35-15-13-23(14-16-35)40(37,38)19-20-7-3-1-4-8-20;18-15-6-7-17(19-12-15)20-10-8-16(9-11-20)23(21,22)13-14-4-2-1-3-5-14;6-5-2-1-4(3-7-5)8(9)10/h1-12,18,23H,13-17,19H2;1-7,12,16H,8-11,13,18H2;1-3H
InChIKeyFEXPTXWVQKADIW-UHFFFAOYSA-N
XLogP9.66
TPSA225.69 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.59
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-(5-Amino-2-pyridinyl)-1-benzylpiperazin-2-one;1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one;1-benzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)piperazin-2-one;piperazin-2-one
CID 157052279
Tert-butyl 4-(5-amino-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate;2-chloro-5-nitropyridine;2-[6-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
CID 157067980
1-(5-Amino-2-pyridinyl)piperidin-4-one;2-chloro-5-nitropyridine;1-(5-nitro-2-pyridinyl)piperidin-4-one;1-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]piperidin-4-one;piperidin-4-one
CID 157407541
Tert-butyl 5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-nitropyridine;2-[6-[5-[2-(2-chlorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
CID 158596669
2-Chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 159036358
4-(5-Amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one
CID 159464260
2-Chloro-5-nitropyridine;6-(4-phenylmethoxypiperidin-1-yl)pyridin-3-amine;2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 159785555
[1-(5-Amino-2-pyridinyl)piperidin-4-yl]-phenylmethanol;2-chloro-5-nitropyridine;2-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 160411455
2-Chloro-5-nitropyridine;6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
CID 161215044
N-[5-(2-acetamido-4-pyridinyl)-3-pyridinyl]-2,4-difluoro-N-methylbenzamide;N-[4-[5-(1,3-benzoxazol-2-ylmethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-[5-(cyclobutylsulfamoyl)-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(6-methyl-5-sulfamoyl-3-pyridinyl)-2-pyridinyl]acetamide
CID 159267168

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine?
The IUPAC name of 6-(4-benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine (CID 158011344) is 6-(4-benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine.
What is the SMILES notation for 6-(4-benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine?
The canonical SMILES for 6-(4-benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine is Nc1ccc(N2CCC(S(=O)(=O)Cc3ccccc3)CC2)nc1.O=C(Cc1ccc(N2CCC(S(=O)(=O)Cc3ccccc3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1.
What is the InChIKey of 6-(4-benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine?
The InChIKey is FEXPTXWVQKADIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4S.C17H21N3O2S.C5H3ClN2O2/c30-29(31,32)27-26(34-28(39-27)22-9-5-2-6-10-22)24(36)17-21-11-12-25(33-18-21)35-15-13-23(14-16-35)40(37,38)19-20-7-3-1-4-8-20;18-15-6-7-17(19-12-15)20-10-8-16(9-11-20)23(21,22)13-14-4-2-1-3-5-14;6-5-2-1-4(3-7-5)8(9)10/h1-12,18,23H,13-17,19H2;1-7,12,16H,8-11,13,18H2;1-3H.
What are the key properties of 6-(4-benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine?
6-(4-benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine has a molecular weight of 1059.59 g/mol, XLogP of 9.66, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylsulfonylpiperidin-1-yl)pyridin-3-amine;2-[6-(4-benzylsulfonylpiperidin-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-chloro-5-nitropyridine is sourced from PubChem (CID 158011344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).