tert-butyl-[5-[[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]oxy]pentyl]carbamic acid

C25H34N4O5S — CID 66900621

IUPACtert-butyl-[5-[[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]oxy]pentyl]carbamic acid
SMILESCOc1ccnc(CSc2nc3ccc(OCCCCCN(C(=O)O)C(C)(C)C)cc3[nH]2)c1OC
InChIInChI=1S/C25H34N4O5S/c1-25(2,3)29(24(30)31)13-7-6-8-14-34-17-9-10-18-19(15-17)28-23(27-18)35-16-20-22(33-5)21(32-4)11-12-26-20/h9-12,15H,6-8,13-14,16H2,1-5H3,(H,27,28)(H,30,31)
InChIKeyZKJJQUKKVMSXQI-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.59
Rot. Bonds12

About tert-butyl-[5-[[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]oxy]pentyl]carbamic acid

tert-butyl-[5-[[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]oxy]pentyl]carbamic acid (PubChem CID 66900621) has the molecular formula C25H34N4O5S and a molecular weight of 502.64 g/mol. Its IUPAC name is tert-butyl-[5-[[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]oxy]pentyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[5-[[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]oxy]pentyl]carbamic acid
PubChem CID66900621
Molecular FormulaC25H34N4O5S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC Nametert-butyl-[5-[[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]oxy]pentyl]carbamic acid
SMILESCOc1ccnc(CSc2nc3ccc(OCCCCCN(C(=O)O)C(C)(C)C)cc3[nH]2)c1OC
InChIInChI=1S/C25H34N4O5S/c1-25(2,3)29(24(30)31)13-7-6-8-14-34-17-9-10-18-19(15-17)28-23(27-18)35-16-20-22(33-5)21(32-4)11-12-26-20/h9-12,15H,6-8,13-14,16H2,1-5H3,(H,27,28)(H,30,31)
InChIKeyZKJJQUKKVMSXQI-UHFFFAOYSA-N
XLogP5.59
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole
CID 121421577
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 63639169
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline
CID 19979567
5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54179205
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
CID 15166311
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] cyclohex-3-ene-1-carboxylate
CID 134360413
2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 70353030
6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole
CID 18792776
2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 54300890
6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 139635715
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] (Z)-2-methylbut-2-enoate
CID 163541273
N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9018994

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]oxy]pentyl]carbamic acid?
The IUPAC name of tert-butyl-[5-[[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]oxy]pentyl]carbamic acid (CID 66900621) is tert-butyl-[5-[[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]oxy]pentyl]carbamic acid.
What is the SMILES notation for tert-butyl-[5-[[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]oxy]pentyl]carbamic acid?
The canonical SMILES for tert-butyl-[5-[[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]oxy]pentyl]carbamic acid is COc1ccnc(CSc2nc3ccc(OCCCCCN(C(=O)O)C(C)(C)C)cc3[nH]2)c1OC.
What is the InChIKey of tert-butyl-[5-[[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]oxy]pentyl]carbamic acid?
The InChIKey is ZKJJQUKKVMSXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5S/c1-25(2,3)29(24(30)31)13-7-6-8-14-34-17-9-10-18-19(15-17)28-23(27-18)35-16-20-22(33-5)21(32-4)11-12-26-20/h9-12,15H,6-8,13-14,16H2,1-5H3,(H,27,28)(H,30,31).
What are the key properties of tert-butyl-[5-[[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]oxy]pentyl]carbamic acid?
tert-butyl-[5-[[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]oxy]pentyl]carbamic acid has a molecular weight of 502.64 g/mol, XLogP of 5.59, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-[[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]oxy]pentyl]carbamic acid is sourced from PubChem (CID 66900621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).