N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine

C30H36N4OS — CID 139607184

IUPACN-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine
SMILESCc1ccc(CN(CCOc2ccnc(CSc3nc4ccccc4[nH]3)c2C)C2CCCCC2)cc1
InChIInChI=1S/C30H36N4OS/c1-22-12-14-24(15-13-22)20-34(25-8-4-3-5-9-25)18-19-35-29-16-17-31-28(23(29)2)21-36-30-32-26-10-6-7-11-27(26)33-30/h6-7,10-17,25H,3-5,8-9,18-21H2,1-2H3,(H,32,33)
InChIKeyMPPKKGKXQVUDCW-UHFFFAOYSA-N
MW500.71 g/mol
LogP7.08
Rot. Bonds10

About N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine

N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine (PubChem CID 139607184) has the molecular formula C30H36N4OS and a molecular weight of 500.71 g/mol. Its IUPAC name is N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine
PubChem CID139607184
Molecular FormulaC30H36N4OS
Molecular Weight500.71 g/mol
Exact Mass500.26
IUPAC NameN-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine
SMILESCc1ccc(CN(CCOc2ccnc(CSc3nc4ccccc4[nH]3)c2C)C2CCCCC2)cc1
InChIInChI=1S/C30H36N4OS/c1-22-12-14-24(15-13-22)20-34(25-8-4-3-5-9-25)18-19-35-29-16-17-31-28(23(29)2)21-36-30-32-26-10-6-7-11-27(26)33-30/h6-7,10-17,25H,3-5,8-9,18-21H2,1-2H3,(H,32,33)
InChIKeyMPPKKGKXQVUDCW-UHFFFAOYSA-N
XLogP7.08
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine with MolForge

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Related Compounds

2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 67742430
2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine
CID 67742413
N-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine
CID 139607195
2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 89147872
2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10853679
2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 10733824
1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 70296678
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
CID 15166311
N-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine
CID 67569642
3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propoxy]-3-methylbutanamide
CID 175195153
2-[[4-[2-(2-chloroethoxy)ethylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756429
ethyl 4-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-benzylamino]butanoate
CID 19963000

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine?
The IUPAC name of N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine (CID 139607184) is N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine.
What is the SMILES notation for N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine?
The canonical SMILES for N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine is Cc1ccc(CN(CCOc2ccnc(CSc3nc4ccccc4[nH]3)c2C)C2CCCCC2)cc1.
What is the InChIKey of N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine?
The InChIKey is MPPKKGKXQVUDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4OS/c1-22-12-14-24(15-13-22)20-34(25-8-4-3-5-9-25)18-19-35-29-16-17-31-28(23(29)2)21-36-30-32-26-10-6-7-11-27(26)33-30/h6-7,10-17,25H,3-5,8-9,18-21H2,1-2H3,(H,32,33).
What are the key properties of N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine?
N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine has a molecular weight of 500.71 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine is sourced from PubChem (CID 139607184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).