N,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide

C28H27N7OS — CID 176993216

IUPACN,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide
SMILESCc1c(OCc2ccc(-c3cccc(/C(=N/N)NN)c3)cc2)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C28H27N7OS/c1-18-25(17-37-28-32-23-7-2-3-8-24(23)33-28)31-14-13-26(18)36-16-19-9-11-20(12-10-19)21-5-4-6-22(15-21)27(34-29)35-30/h2-15H,16-17,29-30H2,1H3,(H,32,33)(H,34,35)
InChIKeyNBNBIIKAGQEUSZ-UHFFFAOYSA-N
MW509.64 g/mol
LogP4.89
Rot. Bonds8

About N,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide

N,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide (PubChem CID 176993216) has the molecular formula C28H27N7OS and a molecular weight of 509.64 g/mol. Its IUPAC name is N,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide
PubChem CID176993216
Molecular FormulaC28H27N7OS
Molecular Weight509.64 g/mol
Exact Mass509.20
IUPAC NameN,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide
SMILESCc1c(OCc2ccc(-c3cccc(/C(=N/N)NN)c3)cc2)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C28H27N7OS/c1-18-25(17-37-28-32-23-7-2-3-8-24(23)33-28)31-14-13-26(18)36-16-19-9-11-20(12-10-19)21-5-4-6-22(15-21)27(34-29)35-30/h2-15H,16-17,29-30H2,1H3,(H,32,33)(H,34,35)
InChIKeyNBNBIIKAGQEUSZ-UHFFFAOYSA-N
XLogP4.89
TPSA127.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10853679
3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile
CID 176993184
2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 10733824
2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 89147872
2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 67742430
1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 70296678
2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine
CID 67742413
3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propoxy]-3-methylbutanamide
CID 175195153
N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine
CID 139607184
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
CID 15166311
2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 70473266
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile
CID 162764976

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide?
The IUPAC name of N,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide (CID 176993216) is N,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide.
What is the SMILES notation for N,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide?
The canonical SMILES for N,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide is Cc1c(OCc2ccc(-c3cccc(/C(=N/N)NN)c3)cc2)ccnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of N,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide?
The InChIKey is NBNBIIKAGQEUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7OS/c1-18-25(17-37-28-32-23-7-2-3-8-24(23)33-28)31-14-13-26(18)36-16-19-9-11-20(12-10-19)21-5-4-6-22(15-21)27(34-29)35-30/h2-15H,16-17,29-30H2,1H3,(H,32,33)(H,34,35).
What are the key properties of N,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide?
N,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide has a molecular weight of 509.64 g/mol, XLogP of 4.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide is sourced from PubChem (CID 176993216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).