1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole

C75H123N9O2S — CID 158131261

IUPAC1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)NC(=O)C(C)C.CC(C)c1cnc(C(C)C)[nH]1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2n1C(C)C.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1
InChIInChI=1S/C13H18N2.C10H12N2.C10H11NO.C10H11NS.C9H16N2.C7H15NO.4C4H10/c1-9(2)13-14-11-7-5-6-8-12(11)15(13)10(3)4;3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)8-5-10-9(11-8)7(3)4;1-5(2)7(9)8-6(3)4;4*1-4(2)3/h5-10H,1-4H3;3-7H,1-2H3,(H,11,12);2*3-7H,1-2H3;5-7H,1-4H3,(H,10,11);5-6H,1-4H3,(H,8,9);4*4H,1-3H3
InChIKeyFSULPRWBUYTOLC-UHFFFAOYSA-N
MW1214.94 g/mol
LogP23.27
Rot. Bonds9

About 1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole

1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole (PubChem CID 158131261) has the molecular formula C75H123N9O2S and a molecular weight of 1214.94 g/mol. Its IUPAC name is 1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
PubChem CID158131261
Molecular FormulaC75H123N9O2S
Molecular Weight1214.94 g/mol
Exact Mass1213.95
IUPAC Name1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)NC(=O)C(C)C.CC(C)c1cnc(C(C)C)[nH]1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2n1C(C)C.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1
InChIInChI=1S/C13H18N2.C10H12N2.C10H11NO.C10H11NS.C9H16N2.C7H15NO.4C4H10/c1-9(2)13-14-11-7-5-6-8-12(11)15(13)10(3)4;3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)8-5-10-9(11-8)7(3)4;1-5(2)7(9)8-6(3)4;4*1-4(2)3/h5-10H,1-4H3;3-7H,1-2H3,(H,11,12);2*3-7H,1-2H3;5-7H,1-4H3,(H,10,11);5-6H,1-4H3,(H,8,9);4*4H,1-3H3
InChIKeyFSULPRWBUYTOLC-UHFFFAOYSA-N
XLogP23.27
TPSA143.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001214.94
LogP ≤ 523.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzothiazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-piperidin-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-pyrrol-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 158306259
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-cyclopropyl-1,3-thiazole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);2-tert-butyl-5-methyl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-5-phenyl-1,3,4-thiadiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole;5-tert-butyl-3-(trifluoromethyl)-1,2,4-thiadiazole;2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole
CID 159932616
tert-butylbenzene;bis(3,3-dimethylbutan-2-ylbenzene);2,2-dimethyl-1-phenylpropan-1-amine;2-(2,2-dimethyl-1-phenylpropyl)-1H-benzimidazole;2-(2,2-dimethyl-1-phenylpropyl)-1,3-benzothiazole;2-(2,2-dimethyl-1-phenylpropyl)-1,3-benzoxazole;2-(2,2-dimethyl-1-phenylpropyl)-3H-isoindol-1-one;1-(2,2-dimethyl-1-phenylpropyl)pyrrolidine;1-(2,2-dimethyl-1-phenylpropyl)pyrrolidin-2-one;2,2-dimethylpropylbenzene;2-(2,2-dimethylpropyl)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropyl)-3-(trifluoromethyl)benzene;2-[1-(2-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one;2-[1-(3-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one;2-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one
CID 160956842
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-cyclopropyl-1,3-thiazole;bis(2-tert-butyl-4,5-dimethyl-1,3-thiazole);bis(2-tert-butyl-5-methyl-1,3,4-thiadiazole);tetrakis(5-tert-butyl-3-methyl-1,2,4-thiadiazole);2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 161707320
[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 169163106
(2-tert-butyl-1,3-thiazol-5-yl)-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 169163303
(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 169167561
1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 170145314
1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-5-yl)propan-1-one
CID 176372128
1-[(4S)-4-(4-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 176372153
methyl N-[(2S)-1-[(2S)-2-[2-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53241684

Frequently Asked Questions

What is the IUPAC name of 1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole (CID 158131261) is 1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)NC(=O)C(C)C.CC(C)c1cnc(C(C)C)[nH]1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2n1C(C)C.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.
What is the InChIKey of 1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole?
The InChIKey is FSULPRWBUYTOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2.C10H12N2.C10H11NO.C10H11NS.C9H16N2.C7H15NO.4C4H10/c1-9(2)13-14-11-7-5-6-8-12(11)15(13)10(3)4;3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)8-5-10-9(11-8)7(3)4;1-5(2)7(9)8-6(3)4;4*1-4(2)3/h5-10H,1-4H3;3-7H,1-2H3,(H,11,12);2*3-7H,1-2H3;5-7H,1-4H3,(H,10,11);5-6H,1-4H3,(H,8,9);4*4H,1-3H3.
What are the key properties of 1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole?
1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole has a molecular weight of 1214.94 g/mol, XLogP of 23.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 158131261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).