5-cyclopropyl-4-[[1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-imino-N'-methylsulfinylpyridine-1-carboximidamide

C26H37N5O2S — CID 144721740

IUPAC5-cyclopropyl-4-[[1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-imino-N'-methylsulfinylpyridine-1-carboximidamide
SMILES[H]/N=c1\cc(OCC2(C)CCN(Cc3cc(C)cc(C)c3)CC2)c(C2CC2)cn1/C(N)=N/S(C)=O
InChIInChI=1S/C26H37N5O2S/c1-18-11-19(2)13-20(12-18)15-30-9-7-26(3,8-10-30)17-33-23-14-24(27)31(25(28)29-34(4)32)16-22(23)21-5-6-21/h11-14,16,21,27H,5-10,15,17H2,1-4H3,(H2,28,29)/b27-24+
InChIKeyVLCBEBJAZWSMGD-SOYKGTTHSA-N
MW483.68 g/mol
LogP3.60
Rot. Bonds7

About 5-cyclopropyl-4-[[1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-imino-N'-methylsulfinylpyridine-1-carboximidamide

5-cyclopropyl-4-[[1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-imino-N'-methylsulfinylpyridine-1-carboximidamide (PubChem CID 144721740) has the molecular formula C26H37N5O2S and a molecular weight of 483.68 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-imino-N'-methylsulfinylpyridine-1-carboximidamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-imino-N'-methylsulfinylpyridine-1-carboximidamide
PubChem CID144721740
Molecular FormulaC26H37N5O2S
Molecular Weight483.68 g/mol
Exact Mass483.27
IUPAC Name5-cyclopropyl-4-[[1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-imino-N'-methylsulfinylpyridine-1-carboximidamide
SMILES[H]/N=c1\cc(OCC2(C)CCN(Cc3cc(C)cc(C)c3)CC2)c(C2CC2)cn1/C(N)=N/S(C)=O
InChIInChI=1S/C26H37N5O2S/c1-18-11-19(2)13-20(12-18)15-30-9-7-26(3,8-10-30)17-33-23-14-24(27)31(25(28)29-34(4)32)16-22(23)21-5-6-21/h11-14,16,21,27H,5-10,15,17H2,1-4H3,(H2,28,29)/b27-24+
InChIKeyVLCBEBJAZWSMGD-SOYKGTTHSA-N
XLogP3.60
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-imino-N'-methylsulfinylpyridine-1-carboximidamide?
The IUPAC name of 5-cyclopropyl-4-[[1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-imino-N'-methylsulfinylpyridine-1-carboximidamide (CID 144721740) is 5-cyclopropyl-4-[[1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-imino-N'-methylsulfinylpyridine-1-carboximidamide.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-imino-N'-methylsulfinylpyridine-1-carboximidamide?
The canonical SMILES for 5-cyclopropyl-4-[[1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-imino-N'-methylsulfinylpyridine-1-carboximidamide is [H]/N=c1\cc(OCC2(C)CCN(Cc3cc(C)cc(C)c3)CC2)c(C2CC2)cn1/C(N)=N/S(C)=O.
What is the InChIKey of 5-cyclopropyl-4-[[1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-imino-N'-methylsulfinylpyridine-1-carboximidamide?
The InChIKey is VLCBEBJAZWSMGD-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H37N5O2S/c1-18-11-19(2)13-20(12-18)15-30-9-7-26(3,8-10-30)17-33-23-14-24(27)31(25(28)29-34(4)32)16-22(23)21-5-6-21/h11-14,16,21,27H,5-10,15,17H2,1-4H3,(H2,28,29)/b27-24+.
What are the key properties of 5-cyclopropyl-4-[[1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-imino-N'-methylsulfinylpyridine-1-carboximidamide?
5-cyclopropyl-4-[[1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-imino-N'-methylsulfinylpyridine-1-carboximidamide has a molecular weight of 483.68 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-imino-N'-methylsulfinylpyridine-1-carboximidamide is sourced from PubChem (CID 144721740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).