1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole

C64H69N7OS — CID 158264298

IUPAC1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole
SMILESCC(C)C1=Nc2ccccc2C1.CC(C)c1nc2ccccc2n1-c1ccccc1.CC(C)c1nc2ccccc2n1Cc1ccccc1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1
InChIInChI=1S/C17H18N2.C16H16N2.C11H13N.C10H11NO.C10H11NS/c1-13(2)17-18-15-10-6-7-11-16(15)19(17)12-14-8-4-3-5-9-14;1-12(2)16-17-14-10-6-7-11-15(14)18(16)13-8-4-3-5-9-13;1-8(2)11-7-9-5-3-4-6-10(9)12-11;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-11,13H,12H2,1-2H3;3-12H,1-2H3;3-6,8H,7H2,1-2H3;2*3-7H,1-2H3
InChIKeyGIGBLPHOVAHRDO-UHFFFAOYSA-N
MW984.37 g/mol
LogP17.70
Rot. Bonds8

About 1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole

1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole (PubChem CID 158264298) has the molecular formula C64H69N7OS and a molecular weight of 984.37 g/mol. Its IUPAC name is 1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole.

Molecular Properties

Compound Name1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole
PubChem CID158264298
Molecular FormulaC64H69N7OS
Molecular Weight984.37 g/mol
Exact Mass983.53
IUPAC Name1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole
SMILESCC(C)C1=Nc2ccccc2C1.CC(C)c1nc2ccccc2n1-c1ccccc1.CC(C)c1nc2ccccc2n1Cc1ccccc1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1
InChIInChI=1S/C17H18N2.C16H16N2.C11H13N.C10H11NO.C10H11NS/c1-13(2)17-18-15-10-6-7-11-16(15)19(17)12-14-8-4-3-5-9-14;1-12(2)16-17-14-10-6-7-11-15(14)18(16)13-8-4-3-5-9-13;1-8(2)11-7-9-5-3-4-6-10(9)12-11;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-11,13H,12H2,1-2H3;3-12H,1-2H3;3-6,8H,7H2,1-2H3;2*3-7H,1-2H3
InChIKeyGIGBLPHOVAHRDO-UHFFFAOYSA-N
XLogP17.70
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.37
LogP ≤ 517.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole with MolForge

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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
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
3-[2-[3-[5-(1,3-Benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid
CID 4549743
2-[1-(1,3-Benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole
CID 67295014
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole
CID 70103853
2-[4-(Benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole
CID 118532641
2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
CID 123175298
2-[8-[12-(1,3-Benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
CID 130369561
2-[9-[5-[1-[3-[12-(1-Phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole
CID 130369565
2-[1-[5-[9-(1,3-Benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole
CID 135252083
3-[2-[(Z,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 136091932
2-[3-[6-[[4-[3-[6-[[4-[3-(1,3-Benzoxazol-2-yl)propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzothiazol-2-yl]propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1-methylbenzimidazol-2-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137507099

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole?
The IUPAC name of 1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole (CID 158264298) is 1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole.
What is the SMILES notation for 1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole?
The canonical SMILES for 1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole is CC(C)C1=Nc2ccccc2C1.CC(C)c1nc2ccccc2n1-c1ccccc1.CC(C)c1nc2ccccc2n1Cc1ccccc1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.
What is the InChIKey of 1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole?
The InChIKey is GIGBLPHOVAHRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2.C16H16N2.C11H13N.C10H11NO.C10H11NS/c1-13(2)17-18-15-10-6-7-11-16(15)19(17)12-14-8-4-3-5-9-14;1-12(2)16-17-14-10-6-7-11-15(14)18(16)13-8-4-3-5-9-13;1-8(2)11-7-9-5-3-4-6-10(9)12-11;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-11,13H,12H2,1-2H3;3-12H,1-2H3;3-6,8H,7H2,1-2H3;2*3-7H,1-2H3.
What are the key properties of 1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole?
1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole has a molecular weight of 984.37 g/mol, XLogP of 17.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole is sourced from PubChem (CID 158264298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).