(R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide

C28H46BN3O3S — CID 140906509

IUPAC(R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide
SMILES[C-]#[N+][C@](CCCCB1OC(C)(C)C(C)(C)O1)(N[S@](=O)C(C)(C)C)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H46BN3O3S/c1-25(2,3)36(33)31-28(30-8,18-12-13-19-29-34-26(4,5)27(6,7)35-29)24-16-20-32(21-17-24)22-23-14-10-9-11-15-23/h9-11,14-15,24,31H,12-13,16-22H2,1-7H3/t28-,36-/m1/s1
InChIKeyCBEUFKAOKJBJSI-XVODIUIHSA-N
MW515.57 g/mol
LogP5.83
Rot. Bonds10

About (R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide (PubChem CID 140906509) has the molecular formula C28H46BN3O3S and a molecular weight of 515.57 g/mol. Its IUPAC name is (R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide
PubChem CID140906509
Molecular FormulaC28H46BN3O3S
Molecular Weight515.57 g/mol
Exact Mass515.34
IUPAC Name(R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide
SMILES[C-]#[N+][C@](CCCCB1OC(C)(C)C(C)(C)O1)(N[S@](=O)C(C)(C)C)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H46BN3O3S/c1-25(2,3)36(33)31-28(30-8,18-12-13-19-29-34-26(4,5)27(6,7)35-29)24-16-20-32(21-17-24)22-23-14-10-9-11-15-23/h9-11,14-15,24,31H,12-13,16-22H2,1-7H3/t28-,36-/m1/s1
InChIKeyCBEUFKAOKJBJSI-XVODIUIHSA-N
XLogP5.83
TPSA55.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

N-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpropane-2-sulfinamide
CID 169240706
2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide
CID 162700296
(1-benzylpiperidin-4-yl)-bis(4-methylphenyl)methanol
CID 14698737
1-benzyl-N-(2-methylsulfinylethyl)piperidin-4-amine
CID 115654108
2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
CID 66833638
(1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane
CID 24861877
[(1-benzylpiperidin-4-yl)amino]carbamic acid
CID 68925695
N-[1-(4-chlorophenyl)-3-[2,2,3-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-3-yl]cyclobutyl]benzamide
CID 159530966
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
(1-benzylpiperidin-4-yl)-dimethylazanium
CID 86306723
N-(1-benzylpiperidin-4-ylidene)-2-methylpropane-2-sulfinamide
CID 142606370
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide (CID 140906509) is (R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide is [C-]#[N+][C@](CCCCB1OC(C)(C)C(C)(C)O1)(N[S@](=O)C(C)(C)C)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide?
The InChIKey is CBEUFKAOKJBJSI-XVODIUIHSA-N. The full InChI is InChI=1S/C28H46BN3O3S/c1-25(2,3)36(33)31-28(30-8,18-12-13-19-29-34-26(4,5)27(6,7)35-29)24-16-20-32(21-17-24)22-23-14-10-9-11-15-23/h9-11,14-15,24,31H,12-13,16-22H2,1-7H3/t28-,36-/m1/s1.
What are the key properties of (R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide has a molecular weight of 515.57 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R)-1-(1-benzylpiperidin-4-yl)-1-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 140906509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).