N,5-dicyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-imino-N-sulfanylpyridine-1-carboximidamide;ethane;2-methylbutane;propane

C37H63Cl2N5OS — CID 144721627

IUPACN,5-dicyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-imino-N-sulfanylpyridine-1-carboximidamide;ethane;2-methylbutane;propane
SMILESCC.CC.CCC.CCC(C)C.[H]/N=C(\N(S)C1CC1)n1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)c/c1=N\[H]
InChIInChI=1S/C25H31Cl2N5OS.C5H12.C3H8.2C2H6/c26-19-9-17(10-20(27)11-19)13-30-7-5-16(6-8-30)15-33-23-12-24(28)31(14-22(23)18-1-2-18)25(29)32(34)21-3-4-21;1-4-5(2)3;1-3-2;2*1-2/h9-12,14,16,18,21,28-29,34H,1-8,13,15H2;5H,4H2,1-3H3;3H2,1-2H3;2*1-2H3/b28-24+,29-25-;;;;
InChIKeyYUDBAPZXSUMHFJ-RDTPIXFJSA-N
MW696.92 g/mol
LogP11.06
Rot. Bonds8

About N,5-dicyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-imino-N-sulfanylpyridine-1-carboximidamide;ethane;2-methylbutane;propane

N,5-dicyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-imino-N-sulfanylpyridine-1-carboximidamide;ethane;2-methylbutane;propane (PubChem CID 144721627) has the molecular formula C37H63Cl2N5OS and a molecular weight of 696.92 g/mol. Its IUPAC name is N,5-dicyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-imino-N-sulfanylpyridine-1-carboximidamide;ethane;2-methylbutane;propane.

Molecular Properties

Compound NameN,5-dicyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-imino-N-sulfanylpyridine-1-carboximidamide;ethane;2-methylbutane;propane
PubChem CID144721627
Molecular FormulaC37H63Cl2N5OS
Molecular Weight696.92 g/mol
Exact Mass695.41
IUPAC NameN,5-dicyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-imino-N-sulfanylpyridine-1-carboximidamide;ethane;2-methylbutane;propane
SMILESCC.CC.CCC.CCC(C)C.[H]/N=C(\N(S)C1CC1)n1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)c/c1=N\[H]
InChIInChI=1S/C25H31Cl2N5OS.C5H12.C3H8.2C2H6/c26-19-9-17(10-20(27)11-19)13-30-7-5-16(6-8-30)15-33-23-12-24(28)31(14-22(23)18-1-2-18)25(29)32(34)21-3-4-21;1-4-5(2)3;1-3-2;2*1-2/h9-12,14,16,18,21,28-29,34H,1-8,13,15H2;5H,4H2,1-3H3;3H2,1-2H3;2*1-2H3/b28-24+,29-25-;;;;
InChIKeyYUDBAPZXSUMHFJ-RDTPIXFJSA-N
XLogP11.06
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.92
LogP ≤ 511.06
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 N,5-dicyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-imino-N-sulfanylpyridine-1-carboximidamide;ethane;2-methylbutane;propane?
The IUPAC name of N,5-dicyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-imino-N-sulfanylpyridine-1-carboximidamide;ethane;2-methylbutane;propane (CID 144721627) is N,5-dicyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-imino-N-sulfanylpyridine-1-carboximidamide;ethane;2-methylbutane;propane.
What is the SMILES notation for N,5-dicyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-imino-N-sulfanylpyridine-1-carboximidamide;ethane;2-methylbutane;propane?
The canonical SMILES for N,5-dicyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-imino-N-sulfanylpyridine-1-carboximidamide;ethane;2-methylbutane;propane is CC.CC.CCC.CCC(C)C.[H]/N=C(\N(S)C1CC1)n1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)c/c1=N\[H].
What is the InChIKey of N,5-dicyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-imino-N-sulfanylpyridine-1-carboximidamide;ethane;2-methylbutane;propane?
The InChIKey is YUDBAPZXSUMHFJ-RDTPIXFJSA-N. The full InChI is InChI=1S/C25H31Cl2N5OS.C5H12.C3H8.2C2H6/c26-19-9-17(10-20(27)11-19)13-30-7-5-16(6-8-30)15-33-23-12-24(28)31(14-22(23)18-1-2-18)25(29)32(34)21-3-4-21;1-4-5(2)3;1-3-2;2*1-2/h9-12,14,16,18,21,28-29,34H,1-8,13,15H2;5H,4H2,1-3H3;3H2,1-2H3;2*1-2H3/b28-24+,29-25-;;;;.
What are the key properties of N,5-dicyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-imino-N-sulfanylpyridine-1-carboximidamide;ethane;2-methylbutane;propane?
N,5-dicyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-imino-N-sulfanylpyridine-1-carboximidamide;ethane;2-methylbutane;propane has a molecular weight of 696.92 g/mol, XLogP of 11.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dicyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-imino-N-sulfanylpyridine-1-carboximidamide;ethane;2-methylbutane;propane is sourced from PubChem (CID 144721627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).