ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate

C30H36N4O2S2 — CID 19962971

IUPACethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate
SMILESCCOC(=O)CCCCN(CCSc1ccnc(CSc2nc3ccccc3[nH]2)c1C)Cc1ccccc1
InChIInChI=1S/C30H36N4O2S2/c1-3-36-29(35)15-9-10-18-34(21-24-11-5-4-6-12-24)19-20-37-28-16-17-31-27(23(28)2)22-38-30-32-25-13-7-8-14-26(25)33-30/h4-8,11-14,16-17H,3,9-10,15,18-22H2,1-2H3,(H,32,33)
InChIKeyBQDJUIKQGXJRHG-UHFFFAOYSA-N
MW548.78 g/mol
LogP6.89
Rot. Bonds15

About ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate

ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate (PubChem CID 19962971) has the molecular formula C30H36N4O2S2 and a molecular weight of 548.78 g/mol. Its IUPAC name is ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate
PubChem CID19962971
Molecular FormulaC30H36N4O2S2
Molecular Weight548.78 g/mol
Exact Mass548.23
IUPAC Nameethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate
SMILESCCOC(=O)CCCCN(CCSc1ccnc(CSc2nc3ccccc3[nH]2)c1C)Cc1ccccc1
InChIInChI=1S/C30H36N4O2S2/c1-3-36-29(35)15-9-10-18-34(21-24-11-5-4-6-12-24)19-20-37-28-16-17-31-27(23(28)2)22-38-30-32-25-13-7-8-14-26(25)33-30/h4-8,11-14,16-17H,3,9-10,15,18-22H2,1-2H3,(H,32,33)
InChIKeyBQDJUIKQGXJRHG-UHFFFAOYSA-N
XLogP6.89
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.78
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-benzylamino]butanoate
CID 19963000
3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol
CID 19963033
2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 19075199
2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid
CID 19075184
2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 67742430
2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756430
2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine
CID 67742413
2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54467678
2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139635710
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
2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 89147872

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate?
The IUPAC name of ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate (CID 19962971) is ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate.
What is the SMILES notation for ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate?
The canonical SMILES for ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate is CCOC(=O)CCCCN(CCSc1ccnc(CSc2nc3ccccc3[nH]2)c1C)Cc1ccccc1.
What is the InChIKey of ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate?
The InChIKey is BQDJUIKQGXJRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2S2/c1-3-36-29(35)15-9-10-18-34(21-24-11-5-4-6-12-24)19-20-37-28-16-17-31-27(23(28)2)22-38-30-32-25-13-7-8-14-26(25)33-30/h4-8,11-14,16-17H,3,9-10,15,18-22H2,1-2H3,(H,32,33).
What are the key properties of ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate?
ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate has a molecular weight of 548.78 g/mol, XLogP of 6.89, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate is sourced from PubChem (CID 19962971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).