N-[1-(4-cyanophenyl)sulfanylpiperidin-4-yl]formamide;1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene

C25H33N3O2S — CID 142458092

IUPACN-[1-(4-cyanophenyl)sulfanylpiperidin-4-yl]formamide;1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene
SMILESCc1ccc(C)c(OC(C)(C)C)c1.N#Cc1ccc(SN2CCC(NC=O)CC2)cc1
InChIInChI=1S/C13H15N3OS.C12H18O/c14-9-11-1-3-13(4-2-11)18-16-7-5-12(6-8-16)15-10-17;1-9-6-7-10(2)11(8-9)13-12(3,4)5/h1-4,10,12H,5-8H2,(H,15,17);6-8H,1-5H3
InChIKeyMJYRLMGIBQIEDG-UHFFFAOYSA-N
MW439.63 g/mol
LogP5.26
Rot. Bonds5

About N-[1-(4-cyanophenyl)sulfanylpiperidin-4-yl]formamide;1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene

N-[1-(4-cyanophenyl)sulfanylpiperidin-4-yl]formamide;1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene (PubChem CID 142458092) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)sulfanylpiperidin-4-yl]formamide;1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)sulfanylpiperidin-4-yl]formamide;1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene
PubChem CID142458092
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC NameN-[1-(4-cyanophenyl)sulfanylpiperidin-4-yl]formamide;1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene
SMILESCc1ccc(C)c(OC(C)(C)C)c1.N#Cc1ccc(SN2CCC(NC=O)CC2)cc1
InChIInChI=1S/C13H15N3OS.C12H18O/c14-9-11-1-3-13(4-2-11)18-16-7-5-12(6-8-16)15-10-17;1-9-6-7-10(2)11(8-9)13-12(3,4)5/h1-4,10,12H,5-8H2,(H,15,17);6-8H,1-5H3
InChIKeyMJYRLMGIBQIEDG-UHFFFAOYSA-N
XLogP5.26
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene;N-[1-(pyridine-4-carbonyl)piperidin-4-yl]formamide
CID 142457699
2-methoxy-1,4-dimethylbenzene;N-(1-methylpyrrolidin-3-yl)formamide
CID 167447350
2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide
CID 177152436
4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile
CID 166200126
4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide
CID 142458003
N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 86868590
5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile
CID 107928120
N-(4-cyanophenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 113008844
(2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 26705478
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
N-[4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)cyclohexyl]formamide
CID 18509851
4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide
CID 60522568

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)sulfanylpiperidin-4-yl]formamide;1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene?
The IUPAC name of N-[1-(4-cyanophenyl)sulfanylpiperidin-4-yl]formamide;1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene (CID 142458092) is N-[1-(4-cyanophenyl)sulfanylpiperidin-4-yl]formamide;1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene.
What is the SMILES notation for N-[1-(4-cyanophenyl)sulfanylpiperidin-4-yl]formamide;1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene?
The canonical SMILES for N-[1-(4-cyanophenyl)sulfanylpiperidin-4-yl]formamide;1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene is Cc1ccc(C)c(OC(C)(C)C)c1.N#Cc1ccc(SN2CCC(NC=O)CC2)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)sulfanylpiperidin-4-yl]formamide;1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene?
The InChIKey is MJYRLMGIBQIEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS.C12H18O/c14-9-11-1-3-13(4-2-11)18-16-7-5-12(6-8-16)15-10-17;1-9-6-7-10(2)11(8-9)13-12(3,4)5/h1-4,10,12H,5-8H2,(H,15,17);6-8H,1-5H3.
What are the key properties of N-[1-(4-cyanophenyl)sulfanylpiperidin-4-yl]formamide;1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene?
N-[1-(4-cyanophenyl)sulfanylpiperidin-4-yl]formamide;1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene has a molecular weight of 439.63 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)sulfanylpiperidin-4-yl]formamide;1,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]benzene is sourced from PubChem (CID 142458092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).