2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine

C63H68N12O2S4 — CID 154706830

IUPAC2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine
SMILESC=CCCCCCOc1ccc2nc(-c3cccc(-c4nc5sc(-c6cc(N(C)C)cc(-c7nc8sc(-c9cccc(-c%10nc%11ccc(OCCCCCC=C)cc%11n%10CCC(C)C)n9)nc8s7)n6)nc5s4)n3)n(CCC(C)C)c2c1
InChIInChI=1S/C63H68N12O2S4/c1-9-11-13-15-17-33-76-42-25-27-44-52(37-42)74(31-29-39(3)4)54(67-44)46-21-19-23-48(64-46)56-69-60-62(78-56)71-58(80-60)50-35-41(73(7)8)36-51(66-50)59-72-63-61(81-59)70-57(79-63)49-24-20-22-47(65-49)55-68-45-28-26-43(77-34-18-16-14-12-10-2)38-53(45)75(55)32-30-40(5)6/h9-10,19-28,35-40H,1-2,11-18,29-34H2,3-8H3
InChIKeyPWMWMAKRECRCSL-UHFFFAOYSA-N
MW1153.59 g/mol
LogP17.11
Rot. Bonds27

About 2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine

2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine (PubChem CID 154706830) has the molecular formula C63H68N12O2S4 and a molecular weight of 1153.59 g/mol. Its IUPAC name is 2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine.

Molecular Properties

Compound Name2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine
PubChem CID154706830
Molecular FormulaC63H68N12O2S4
Molecular Weight1153.59 g/mol
Exact Mass1152.45
IUPAC Name2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine
SMILESC=CCCCCCOc1ccc2nc(-c3cccc(-c4nc5sc(-c6cc(N(C)C)cc(-c7nc8sc(-c9cccc(-c%10nc%11ccc(OCCCCCC=C)cc%11n%10CCC(C)C)n9)nc8s7)n6)nc5s4)n3)n(CCC(C)C)c2c1
InChIInChI=1S/C63H68N12O2S4/c1-9-11-13-15-17-33-76-42-25-27-44-52(37-42)74(31-29-39(3)4)54(67-44)46-21-19-23-48(64-46)56-69-60-62(78-56)71-58(80-60)50-35-41(73(7)8)36-51(66-50)59-72-63-61(81-59)70-57(79-63)49-24-20-22-47(65-49)55-68-45-28-26-43(77-34-18-16-14-12-10-2)38-53(45)75(55)32-30-40(5)6/h9-10,19-28,35-40H,1-2,11-18,29-34H2,3-8H3
InChIKeyPWMWMAKRECRCSL-UHFFFAOYSA-N
XLogP17.11
TPSA147.57 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.59
LogP ≤ 517.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine with MolForge

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Related Compounds

CID 154706831
CID 154706831
Solomon link
CID 154706833
Endless Knot
CID 154706834
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxy-2-pyridinyl)ethanimine;N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylbenzimidazol-2-yl)ethanimine;2-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-N,N-dimethylpyridin-3-amine;6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-N,N-dimethylpyridin-3-amine;N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1-pyridin-2-ylethanimine;N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-1-pyridin-2-ylethanimine
CID 159887257
CID 154706832
CID 154706832
CID 154706835
CID 154706835

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine?
The IUPAC name of 2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine (CID 154706830) is 2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine.
What is the SMILES notation for 2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine?
The canonical SMILES for 2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine is C=CCCCCCOc1ccc2nc(-c3cccc(-c4nc5sc(-c6cc(N(C)C)cc(-c7nc8sc(-c9cccc(-c%10nc%11ccc(OCCCCCC=C)cc%11n%10CCC(C)C)n9)nc8s7)n6)nc5s4)n3)n(CCC(C)C)c2c1.
What is the InChIKey of 2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine?
The InChIKey is PWMWMAKRECRCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H68N12O2S4/c1-9-11-13-15-17-33-76-42-25-27-44-52(37-42)74(31-29-39(3)4)54(67-44)46-21-19-23-48(64-46)56-69-60-62(78-56)71-58(80-60)50-35-41(73(7)8)36-51(66-50)59-72-63-61(81-59)70-57(79-63)49-24-20-22-47(65-49)55-68-45-28-26-43(77-34-18-16-14-12-10-2)38-53(45)75(55)32-30-40(5)6/h9-10,19-28,35-40H,1-2,11-18,29-34H2,3-8H3.
What are the key properties of 2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine?
2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine has a molecular weight of 1153.59 g/mol, XLogP of 17.11, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-[6-[6-hept-6-enoxy-1-(3-methylbutyl)benzimidazol-2-yl]-2-pyridinyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-N,N-dimethylpyridin-4-amine is sourced from PubChem (CID 154706830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).