N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole

C46H68N6OS2 — CID 163527878

IUPACN-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole
SMILESCC(C)(C)NCc1nc2ccc(C(C)(C)C)cc2[nH]1.[3H]C(C)(C)c1ccc2nc(CSC(C)(C)C)[nH]c2c1.[3H]C(C)(C)c1ccc2nc(CSC(C)(C)C)oc2c1
InChIInChI=1S/C16H25N3.C15H22N2S.C15H21NOS/c1-15(2,3)11-7-8-12-13(9-11)19-14(18-12)10-17-16(4,5)6;2*1-10(2)11-6-7-12-13(8-11)17-14(16-12)9-18-15(3,4)5/h7-9,17H,10H2,1-6H3,(H,18,19);6-8,10H,9H2,1-5H3,(H,16,17);6-8,10H,9H2,1-5H3/i;2*10T
InChIKeyDQIMHTVXYQCTOW-VZXSBWMKSA-N
MW789.24 g/mol
LogP13.45
Rot. Bonds8

About N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole

N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole (PubChem CID 163527878) has the molecular formula C46H68N6OS2 and a molecular weight of 789.24 g/mol. Its IUPAC name is N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound NameN-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole
PubChem CID163527878
Molecular FormulaC46H68N6OS2
Molecular Weight789.24 g/mol
Exact Mass788.51
IUPAC NameN-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole
SMILESCC(C)(C)NCc1nc2ccc(C(C)(C)C)cc2[nH]1.[3H]C(C)(C)c1ccc2nc(CSC(C)(C)C)[nH]c2c1.[3H]C(C)(C)c1ccc2nc(CSC(C)(C)C)oc2c1
InChIInChI=1S/C16H25N3.C15H22N2S.C15H21NOS/c1-15(2,3)11-7-8-12-13(9-11)19-14(18-12)10-17-16(4,5)6;2*1-10(2)11-6-7-12-13(8-11)17-14(16-12)9-18-15(3,4)5/h7-9,17H,10H2,1-6H3,(H,18,19);6-8,10H,9H2,1-5H3,(H,16,17);6-8,10H,9H2,1-5H3/i;2*10T
InChIKeyDQIMHTVXYQCTOW-VZXSBWMKSA-N
XLogP13.45
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.24
LogP ≤ 513.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole with MolForge

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Related Compounds

N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine
CID 163425799
2-methyl-N-[(6-methyl-1,3-benzoxazol-2-yl)methyl]propan-2-amine
CID 79269519
N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]propan-2-amine
CID 54924309
1-(5-tert-butyl-1,3-benzoxazol-2-yl)-N-methylmethanamine
CID 43554598
6-tert-butyl-2-[2-[3-(2-methylpropyl)cyclobutyl]ethyl]-1H-benzimidazole
CID 126713121
6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole
CID 58209111
(2R)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-4-methylpentan-2-amine
CID 95203794
N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methylpropan-2-amine
CID 82720453
2-(phenylsulfanylmethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81456026
(2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 95223818
N-[(6-bromo-1H-benzimidazol-2-yl)methyl]propan-2-amine
CID 60837050
5-tert-butyl-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468006

Frequently Asked Questions

What is the IUPAC name of N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole?
The IUPAC name of N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole (CID 163527878) is N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole?
The canonical SMILES for N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole is CC(C)(C)NCc1nc2ccc(C(C)(C)C)cc2[nH]1.[3H]C(C)(C)c1ccc2nc(CSC(C)(C)C)[nH]c2c1.[3H]C(C)(C)c1ccc2nc(CSC(C)(C)C)oc2c1.
What is the InChIKey of N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole?
The InChIKey is DQIMHTVXYQCTOW-VZXSBWMKSA-N. The full InChI is InChI=1S/C16H25N3.C15H22N2S.C15H21NOS/c1-15(2,3)11-7-8-12-13(9-11)19-14(18-12)10-17-16(4,5)6;2*1-10(2)11-6-7-12-13(8-11)17-14(16-12)9-18-15(3,4)5/h7-9,17H,10H2,1-6H3,(H,18,19);6-8,10H,9H2,1-5H3,(H,16,17);6-8,10H,9H2,1-5H3/i;2*10T.
What are the key properties of N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole?
N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole has a molecular weight of 789.24 g/mol, XLogP of 13.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1H-benzimidazole;2-(tert-butylsulfanylmethyl)-6-(2-tritiopropan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 163527878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).