4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide

C24H32ClN5OS — CID 144721707

IUPAC4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide
SMILES[H]/N=c1\cc(OCC2CCN(Cc3cc(C)cc(Cl)c3)CC2)c(C2CC2)cn1/C(N)=N/SC
InChIInChI=1S/C24H32ClN5OS/c1-16-9-18(11-20(25)10-16)13-29-7-5-17(6-8-29)15-31-22-12-23(26)30(24(27)28-32-2)14-21(22)19-3-4-19/h9-12,14,17,19,26H,3-8,13,15H2,1-2H3,(H2,27,28)/b26-23+
InChIKeyGOBUKDOTKGIYIY-WNAAXNPUSA-N
MW474.07 g/mol
LogP4.54
Rot. Bonds7

About 4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide

4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide (PubChem CID 144721707) has the molecular formula C24H32ClN5OS and a molecular weight of 474.07 g/mol. Its IUPAC name is 4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide.

Molecular Properties

Compound Name4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide
PubChem CID144721707
Molecular FormulaC24H32ClN5OS
Molecular Weight474.07 g/mol
Exact Mass473.20
IUPAC Name4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide
SMILES[H]/N=c1\cc(OCC2CCN(Cc3cc(C)cc(Cl)c3)CC2)c(C2CC2)cn1/C(N)=N/SC
InChIInChI=1S/C24H32ClN5OS/c1-16-9-18(11-20(25)10-16)13-29-7-5-17(6-8-29)15-31-22-12-23(26)30(24(27)28-32-2)14-21(22)19-3-4-19/h9-12,14,17,19,26H,3-8,13,15H2,1-2H3,(H2,27,28)/b26-23+
InChIKeyGOBUKDOTKGIYIY-WNAAXNPUSA-N
XLogP4.54
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.07
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide?
The IUPAC name of 4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide (CID 144721707) is 4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide.
What is the SMILES notation for 4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide?
The canonical SMILES for 4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide is [H]/N=c1\cc(OCC2CCN(Cc3cc(C)cc(Cl)c3)CC2)c(C2CC2)cn1/C(N)=N/SC.
What is the InChIKey of 4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide?
The InChIKey is GOBUKDOTKGIYIY-WNAAXNPUSA-N. The full InChI is InChI=1S/C24H32ClN5OS/c1-16-9-18(11-20(25)10-16)13-29-7-5-17(6-8-29)15-31-22-12-23(26)30(24(27)28-32-2)14-21(22)19-3-4-19/h9-12,14,17,19,26H,3-8,13,15H2,1-2H3,(H2,27,28)/b26-23+.
What are the key properties of 4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide?
4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide has a molecular weight of 474.07 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide is sourced from PubChem (CID 144721707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).