1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole

C41H55N5O5S2 — CID 160762911

IUPAC1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4nc5ccccc5o4)CC3)CC2)cc1.CS(=O)(=O)c1ccc(N2CCC(C3CCNCC3)CC2)cc1
InChIInChI=1S/C24H29N3O3S.C17H26N2O2S/c1-31(28,29)21-8-6-20(7-9-21)26-14-10-18(11-15-26)19-12-16-27(17-13-19)24-25-22-4-2-3-5-23(22)30-24;1-22(20,21)17-4-2-16(3-5-17)19-12-8-15(9-13-19)14-6-10-18-11-7-14/h2-9,18-19H,10-17H2,1H3;2-5,14-15,18H,6-13H2,1H3
InChIKeyRYHOZADISLPWMX-UHFFFAOYSA-N
MW762.06 g/mol
LogP6.67
Rot. Bonds7

About 1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole

1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole (PubChem CID 160762911) has the molecular formula C41H55N5O5S2 and a molecular weight of 762.06 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole
PubChem CID160762911
Molecular FormulaC41H55N5O5S2
Molecular Weight762.06 g/mol
Exact Mass761.36
IUPAC Name1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4nc5ccccc5o4)CC3)CC2)cc1.CS(=O)(=O)c1ccc(N2CCC(C3CCNCC3)CC2)cc1
InChIInChI=1S/C24H29N3O3S.C17H26N2O2S/c1-31(28,29)21-8-6-20(7-9-21)26-14-10-18(11-15-26)19-12-16-27(17-13-19)24-25-22-4-2-3-5-23(22)30-24;1-22(20,21)17-4-2-16(3-5-17)19-12-8-15(9-13-19)14-6-10-18-11-7-14/h2-9,18-19H,10-17H2,1H3;2-5,14-15,18H,6-13H2,1H3
InChIKeyRYHOZADISLPWMX-UHFFFAOYSA-N
XLogP6.67
TPSA116.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.06
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 174972137
N,N-dimethyl-4-(4-piperidin-4-ylpiperidin-1-yl)benzenesulfonamide
CID 71081142
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzoxazole
CID 51179578
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16593927
2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole
CID 75367764
2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole
CID 36581573
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole
CID 40782819
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide
CID 121108447
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide
CID 159858627
cyclohexyl-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone
CID 59252345
4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121108464

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole?
The IUPAC name of 1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole (CID 160762911) is 1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole is CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4nc5ccccc5o4)CC3)CC2)cc1.CS(=O)(=O)c1ccc(N2CCC(C3CCNCC3)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole?
The InChIKey is RYHOZADISLPWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S.C17H26N2O2S/c1-31(28,29)21-8-6-20(7-9-21)26-14-10-18(11-15-26)19-12-16-27(17-13-19)24-25-22-4-2-3-5-23(22)30-24;1-22(20,21)17-4-2-16(3-5-17)19-12-8-15(9-13-19)14-6-10-18-11-7-14/h2-9,18-19H,10-17H2,1H3;2-5,14-15,18H,6-13H2,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole?
1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole has a molecular weight of 762.06 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 160762911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).