2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane

C64H102N6OS — CID 157141545

IUPAC2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane
SMILESC.C.C.C.CC(C)(C)c1ccc2nc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)cn2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)oc2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)sc2c1
InChIInChI=1S/2C15H22N2.C15H21NO.C15H21NS.4CH4/c1-14(2,3)11-7-8-13-16-12(15(4,5)6)10-17(13)9-11;3*1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;;;;/h7-10H,1-6H3;7-9H,1-6H3,(H,16,17);2*7-9H,1-6H3;4*1H4
InChIKeyAKGAVNWRBKCANU-UHFFFAOYSA-N
MW1003.63 g/mol
LogP19.95
Rot. Bonds

About 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane

2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane (PubChem CID 157141545) has the molecular formula C64H102N6OS and a molecular weight of 1003.63 g/mol. Its IUPAC name is 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane.

Molecular Properties

Compound Name2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane
PubChem CID157141545
Molecular FormulaC64H102N6OS
Molecular Weight1003.63 g/mol
Exact Mass1002.78
IUPAC Name2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane
SMILESC.C.C.C.CC(C)(C)c1ccc2nc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)cn2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)oc2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)sc2c1
InChIInChI=1S/2C15H22N2.C15H21NO.C15H21NS.4CH4/c1-14(2,3)11-7-8-13-16-12(15(4,5)6)10-17(13)9-11;3*1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;;;;/h7-10H,1-6H3;7-9H,1-6H3,(H,16,17);2*7-9H,1-6H3;4*1H4
InChIKeyAKGAVNWRBKCANU-UHFFFAOYSA-N
XLogP19.95
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.63
LogP ≤ 519.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[6-[[4-[3-[6-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzothiazol-2-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137507132
2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-cyclopropyl-1,3,4-thiadiazole;5-tert-butyl-3-cyclopropyl-1,2,4-thiadiazole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;tetrakis(5-tert-butyl-3-methyl-1,2,4-thiadiazole);2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenyl-1,3-thiazole;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 157130984
2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole
CID 54444556
2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 58655826
2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole
CID 67384149
1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 67488014
n-[4-(4-Amino-7-{(1e)-3-[(1h-benzimidazol-4-ylmethyl)amino]prop-1-enyl}thieno[3,2-c]pyridin-3-yl)-2-methoxyphenyl]-1-methyl-1h-indole-2-carboxamide
CID 68678346
N-[4-[4-amino-7-[3-(1H-benzimidazol-4-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 68678348
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;pteridine
CID 69691011
2-[2-(5-phenylfuran-2-yl)-3H-benzimidazol-5-yl]-[1,3]thiazolo[5,4-c]pyridine
CID 70864391
6-[2-(5-phenylfuran-2-yl)-3H-benzimidazol-5-yl]imidazo[2,1-b][1,3]thiazole
CID 70864423
2-(4-methylpyrrolidin-2-yl)-6-[2-[2-(4-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole
CID 77276469

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane?
The IUPAC name of 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane (CID 157141545) is 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane.
What is the SMILES notation for 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane?
The canonical SMILES for 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane is C.C.C.C.CC(C)(C)c1ccc2nc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)cn2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)oc2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)sc2c1.
What is the InChIKey of 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane?
The InChIKey is AKGAVNWRBKCANU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22N2.C15H21NO.C15H21NS.4CH4/c1-14(2,3)11-7-8-13-16-12(15(4,5)6)10-17(13)9-11;3*1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;;;;/h7-10H,1-6H3;7-9H,1-6H3,(H,16,17);2*7-9H,1-6H3;4*1H4.
What are the key properties of 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane?
2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane has a molecular weight of 1003.63 g/mol, XLogP of 19.95, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;methane is sourced from PubChem (CID 157141545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).