N-(1-benzylpiperidin-4-yl)-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine

C23H27N3O2S — CID 135522130

IUPACN-(1-benzylpiperidin-4-yl)-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(C)cc2)S(=O)(=O)N/C1=N\C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H27N3O2S/c1-17-8-10-20(11-9-17)22-18(2)23(25-29(22,27)28)24-21-12-14-26(15-13-21)16-19-6-4-3-5-7-19/h3-11,21H,12-16H2,1-2H3,(H,24,25)
InChIKeyBTLDWTJCWJSXFI-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.72
Rot. Bonds4

About N-(1-benzylpiperidin-4-yl)-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine

N-(1-benzylpiperidin-4-yl)-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine (PubChem CID 135522130) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine
PubChem CID135522130
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(C)cc2)S(=O)(=O)N/C1=N\C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H27N3O2S/c1-17-8-10-20(11-9-17)22-18(2)23(25-29(22,27)28)24-21-12-14-26(15-13-21)16-19-6-4-3-5-7-19/h3-11,21H,12-16H2,1-2H3,(H,24,25)
InChIKeyBTLDWTJCWJSXFI-UHFFFAOYSA-N
XLogP3.72
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine (CID 135522130) is N-(1-benzylpiperidin-4-yl)-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine is CC1=C(c2ccc(C)cc2)S(=O)(=O)N/C1=N\C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine?
The InChIKey is BTLDWTJCWJSXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-17-8-10-20(11-9-17)22-18(2)23(25-29(22,27)28)24-21-12-14-26(15-13-21)16-19-6-4-3-5-7-19/h3-11,21H,12-16H2,1-2H3,(H,24,25).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine?
N-(1-benzylpiperidin-4-yl)-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine has a molecular weight of 409.56 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine is sourced from PubChem (CID 135522130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).