[4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane

C29H36N8S2 — CID 162095210

IUPAC[4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane
SMILESC.Cc1ccc2c(c1)nc(C)n2Cc1csc(CN)n1.Cc1ccc2nc(C)n(Cc3csc(CN)n3)c2c1
InChIInChI=1S/2C14H16N4S.CH4/c1-9-3-4-13-12(5-9)16-10(2)18(13)7-11-8-19-14(6-15)17-11;1-9-3-4-12-13(5-9)18(10(2)16-12)7-11-8-19-14(6-15)17-11;/h2*3-5,8H,6-7,15H2,1-2H3;1H4
InChIKeyZEDQNOFKGWYQBG-UHFFFAOYSA-N
MW560.80 g/mol
LogP5.87
Rot. Bonds6

About [4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane

[4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane (PubChem CID 162095210) has the molecular formula C29H36N8S2 and a molecular weight of 560.80 g/mol. Its IUPAC name is [4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane.

Molecular Properties

Compound Name[4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane
PubChem CID162095210
Molecular FormulaC29H36N8S2
Molecular Weight560.80 g/mol
Exact Mass560.25
IUPAC Name[4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane
SMILESC.Cc1ccc2c(c1)nc(C)n2Cc1csc(CN)n1.Cc1ccc2nc(C)n(Cc3csc(CN)n3)c2c1
InChIInChI=1S/2C14H16N4S.CH4/c1-9-3-4-13-12(5-9)16-10(2)18(13)7-11-8-19-14(6-15)17-11;1-9-3-4-12-13(5-9)18(10(2)16-12)7-11-8-19-14(6-15)17-11;/h2*3-5,8H,6-7,15H2,1-2H3;1H4
InChIKeyZEDQNOFKGWYQBG-UHFFFAOYSA-N
XLogP5.87
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.80
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane?
The IUPAC name of [4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane (CID 162095210) is [4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane.
What is the SMILES notation for [4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane?
The canonical SMILES for [4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane is C.Cc1ccc2c(c1)nc(C)n2Cc1csc(CN)n1.Cc1ccc2nc(C)n(Cc3csc(CN)n3)c2c1.
What is the InChIKey of [4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane?
The InChIKey is ZEDQNOFKGWYQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16N4S.CH4/c1-9-3-4-13-12(5-9)16-10(2)18(13)7-11-8-19-14(6-15)17-11;1-9-3-4-12-13(5-9)18(10(2)16-12)7-11-8-19-14(6-15)17-11;/h2*3-5,8H,6-7,15H2,1-2H3;1H4.
What are the key properties of [4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane?
[4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane has a molecular weight of 560.80 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane is sourced from PubChem (CID 162095210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).