5-cyclopropyl-4-[[1-[1-(3,5-dimethylphenyl)ethyl]piperidin-4-yl]methoxy]-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide

C26H37N5OS — CID 144721730

IUPAC5-cyclopropyl-4-[[1-[1-(3,5-dimethylphenyl)ethyl]piperidin-4-yl]methoxy]-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide
SMILES[H]/N=C(\N(C)S)n1cc(C2CC2)c(OCC2CCN(C(C)c3cc(C)cc(C)c3)CC2)c/c1=N\[H]
InChIInChI=1S/C26H37N5OS/c1-17-11-18(2)13-22(12-17)19(3)30-9-7-20(8-10-30)16-32-24-14-25(27)31(26(28)29(4)33)15-23(24)21-5-6-21/h11-15,19-21,27-28,33H,5-10,16H2,1-4H3/b27-25+,28-26+
InChIKeyGCHFRWJWHQUZDJ-NBHCHVEOSA-N
MW467.68 g/mol
LogP4.87
Rot. Bonds6

About 5-cyclopropyl-4-[[1-[1-(3,5-dimethylphenyl)ethyl]piperidin-4-yl]methoxy]-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide

5-cyclopropyl-4-[[1-[1-(3,5-dimethylphenyl)ethyl]piperidin-4-yl]methoxy]-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide (PubChem CID 144721730) has the molecular formula C26H37N5OS and a molecular weight of 467.68 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[1-(3,5-dimethylphenyl)ethyl]piperidin-4-yl]methoxy]-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[1-[1-(3,5-dimethylphenyl)ethyl]piperidin-4-yl]methoxy]-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide
PubChem CID144721730
Molecular FormulaC26H37N5OS
Molecular Weight467.68 g/mol
Exact Mass467.27
IUPAC Name5-cyclopropyl-4-[[1-[1-(3,5-dimethylphenyl)ethyl]piperidin-4-yl]methoxy]-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide
SMILES[H]/N=C(\N(C)S)n1cc(C2CC2)c(OCC2CCN(C(C)c3cc(C)cc(C)c3)CC2)c/c1=N\[H]
InChIInChI=1S/C26H37N5OS/c1-17-11-18(2)13-22(12-17)19(3)30-9-7-20(8-10-30)16-32-24-14-25(27)31(26(28)29(4)33)15-23(24)21-5-6-21/h11-15,19-21,27-28,33H,5-10,16H2,1-4H3/b27-25+,28-26+
InChIKeyGCHFRWJWHQUZDJ-NBHCHVEOSA-N
XLogP4.87
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.68
LogP ≤ 54.87
H-Bond Donors ≤ 53
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[1-(3,5-dimethylphenyl)ethyl]piperidin-4-yl]methoxy]-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide?
The IUPAC name of 5-cyclopropyl-4-[[1-[1-(3,5-dimethylphenyl)ethyl]piperidin-4-yl]methoxy]-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide (CID 144721730) is 5-cyclopropyl-4-[[1-[1-(3,5-dimethylphenyl)ethyl]piperidin-4-yl]methoxy]-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[1-(3,5-dimethylphenyl)ethyl]piperidin-4-yl]methoxy]-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide?
The canonical SMILES for 5-cyclopropyl-4-[[1-[1-(3,5-dimethylphenyl)ethyl]piperidin-4-yl]methoxy]-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide is [H]/N=C(\N(C)S)n1cc(C2CC2)c(OCC2CCN(C(C)c3cc(C)cc(C)c3)CC2)c/c1=N\[H].
What is the InChIKey of 5-cyclopropyl-4-[[1-[1-(3,5-dimethylphenyl)ethyl]piperidin-4-yl]methoxy]-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide?
The InChIKey is GCHFRWJWHQUZDJ-NBHCHVEOSA-N. The full InChI is InChI=1S/C26H37N5OS/c1-17-11-18(2)13-22(12-17)19(3)30-9-7-20(8-10-30)16-32-24-14-25(27)31(26(28)29(4)33)15-23(24)21-5-6-21/h11-15,19-21,27-28,33H,5-10,16H2,1-4H3/b27-25+,28-26+.
What are the key properties of 5-cyclopropyl-4-[[1-[1-(3,5-dimethylphenyl)ethyl]piperidin-4-yl]methoxy]-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide?
5-cyclopropyl-4-[[1-[1-(3,5-dimethylphenyl)ethyl]piperidin-4-yl]methoxy]-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide has a molecular weight of 467.68 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[1-[1-(3,5-dimethylphenyl)ethyl]piperidin-4-yl]methoxy]-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide is sourced from PubChem (CID 144721730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).