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

C22H25N3O2S — CID 135810120

IUPACN-(1-benzylpiperidin-4-yl)-4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-imine
SMILESCC1=C(c2ccccc2)S(=O)(=O)N/C1=N/C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N3O2S/c1-17-21(19-10-6-3-7-11-19)28(26,27)24-22(17)23-20-12-14-25(15-13-20)16-18-8-4-2-5-9-18/h2-11,20H,12-16H2,1H3,(H,23,24)
InChIKeyIYYUTUJFXQCIQK-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.41
Rot. Bonds4

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

N-(1-benzylpiperidin-4-yl)-4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-imine (PubChem CID 135810120) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-imine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-imine
PubChem CID135810120
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-imine
SMILESCC1=C(c2ccccc2)S(=O)(=O)N/C1=N/C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N3O2S/c1-17-21(19-10-6-3-7-11-19)28(26,27)24-22(17)23-20-12-14-25(15-13-20)16-18-8-4-2-5-9-18/h2-11,20H,12-16H2,1H3,(H,23,24)
InChIKeyIYYUTUJFXQCIQK-UHFFFAOYSA-N
XLogP3.41
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.41
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-1,1-dioxo-5-phenyl-1,2-thiazol-3-imine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-imine (CID 135810120) is N-(1-benzylpiperidin-4-yl)-4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-imine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-imine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-imine is CC1=C(c2ccccc2)S(=O)(=O)N/C1=N/C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-imine?
The InChIKey is IYYUTUJFXQCIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-17-21(19-10-6-3-7-11-19)28(26,27)24-22(17)23-20-12-14-25(15-13-20)16-18-8-4-2-5-9-18/h2-11,20H,12-16H2,1H3,(H,23,24).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-imine?
N-(1-benzylpiperidin-4-yl)-4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-imine has a molecular weight of 395.53 g/mol, XLogP of 3.41, 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-1,1-dioxo-5-phenyl-1,2-thiazol-3-imine is sourced from PubChem (CID 135810120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).