1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide

C27H31N3O2S — CID 59344855

IUPAC1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CNSC)cc4)n3)CCCCC2)cc1
InChIInChI=1S/C27H31N3O2S/c1-32-23-15-13-22(14-16-23)27(17-4-3-5-18-27)26(31)30-25-8-6-7-24(29-25)21-11-9-20(10-12-21)19-28-33-2/h6-16,28H,3-5,17-19H2,1-2H3,(H,29,30,31)
InChIKeyGABCJHVQXLSODE-UHFFFAOYSA-N
MW461.63 g/mol
LogP5.97
Rot. Bonds8

About 1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide

1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 59344855) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide
PubChem CID59344855
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC Name1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CNSC)cc4)n3)CCCCC2)cc1
InChIInChI=1S/C27H31N3O2S/c1-32-23-15-13-22(14-16-23)27(17-4-3-5-18-27)26(31)30-25-8-6-7-24(29-25)21-11-9-20(10-12-21)19-28-33-2/h6-16,28H,3-5,17-19H2,1-2H3,(H,29,30,31)
InChIKeyGABCJHVQXLSODE-UHFFFAOYSA-N
XLogP5.97
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[4-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;molecular hydrogen
CID 157227838
4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate
CID 162085310
N-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 159350527
N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen
CID 159191136
N-ethyl-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 110487274
N-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 129051860
1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 67120691
2-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]pyrazol-1-yl]acetic acid
CID 119231223
N-[6-[3-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 59165896
1-(4-acetamidophenyl)-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 53110552
2-[4-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenoxy]acetic acid
CID 100668327
1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159897918

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide (CID 59344855) is 1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide is COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CNSC)cc4)n3)CCCCC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is GABCJHVQXLSODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-32-23-15-13-22(14-16-23)27(17-4-3-5-18-27)26(31)30-25-8-6-7-24(29-25)21-11-9-20(10-12-21)19-28-33-2/h6-16,28H,3-5,17-19H2,1-2H3,(H,29,30,31).
What are the key properties of 1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide?
1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 461.63 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59344855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).