cumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole

C106H149N13O6S — CID 157410129

IUPACcumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole
SMILESCC(C)C1=CC=NC1.CC(C)c1ccc2c(c1)CCO2.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccn[nH]1.CC(C)c1ccncc1.CC(C)c1cn[nH]c1.CC(C)c1cnc2c(c1)OCCN2.CC(C)c1cncs1.CC(C)c1cnoc1
InChIInChI=1S/C11H15NO.C11H14O.C10H14N2O.C10H12O2.C9H12.3C8H11N.C7H11N.2C6H10N2.C6H9NO.C6H9NS/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)8-5-9-10(12-6-8)11-3-4-13-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-4-8-5-7;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-7-8-4-6;1-5(2)6-3-7-4-8-6/h3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;5-7H,3-4H2,1-2H3,(H,11,12);3-5,7H,6H2,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;3-4,6H,5H2,1-2H3;2*3-5H,1-2H3,(H,7,8);2*3-5H,1-2H3
InChIKeyBOEJLSHFSKXZAC-UHFFFAOYSA-N
MW1733.51 g/mol
LogP28.12
Rot. Bonds13

About cumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole

cumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole (PubChem CID 157410129) has the molecular formula C106H149N13O6S and a molecular weight of 1733.51 g/mol. Its IUPAC name is cumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Namecumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole
PubChem CID157410129
Molecular FormulaC106H149N13O6S
Molecular Weight1733.51 g/mol
Exact Mass1732.15
IUPAC Namecumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole
SMILESCC(C)C1=CC=NC1.CC(C)c1ccc2c(c1)CCO2.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccn[nH]1.CC(C)c1ccncc1.CC(C)c1cn[nH]c1.CC(C)c1cnc2c(c1)OCCN2.CC(C)c1cncs1.CC(C)c1cnoc1
InChIInChI=1S/C11H15NO.C11H14O.C10H14N2O.C10H12O2.C9H12.3C8H11N.C7H11N.2C6H10N2.C6H9NO.C6H9NS/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)8-5-9-10(12-6-8)11-3-4-13-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-4-8-5-7;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-7-8-4-6;1-5(2)6-3-7-4-8-6/h3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;5-7H,3-4H2,1-2H3,(H,11,12);3-5,7H,6H2,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;3-4,6H,5H2,1-2H3;2*3-5H,1-2H3,(H,7,8);2*3-5H,1-2H3
InChIKeyBOEJLSHFSKXZAC-UHFFFAOYSA-N
XLogP28.12
TPSA230.41 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001733.51
LogP ≤ 528.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze cumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

3,5-Dimethyl-4-propan-2-yl-1,2-oxazole;1,3-dimethyl-5-propan-2-ylpyrazole;1,5-dimethyl-4-propan-2-ylpyrazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-methyl-7-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrazole;4-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)morpholine;4-(4-propan-2-yl-2-pyridinyl)morpholine
CID 160056252
cumene;methane;1-propan-2-ylcyclopenta-1,3-diene;6-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-propan-2-yl-2,3-dihydro-1H-indene;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole
CID 160908134
3-(1,3-benzodioxol-5-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(2-methylsulfanylpyrimidin-5-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1,2,4-oxadiazol-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1,3-oxazol-5-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-piperidin-3-yl-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 161317040
3,5-Dimethyl-4-propan-2-yl-1,2-oxazole;1,3-dimethyl-5-propan-2-ylpyrazole;1,5-dimethyl-4-propan-2-ylpyrazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;4-methyl-2-piperidin-1-yl-5-propan-2-yl-1,3-thiazole;1-methyl-3-propan-2-ylbenzene;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-methyl-7-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-ylpyridine;4-(4-propan-2-yl-2-pyridinyl)morpholine
CID 161566263

Frequently Asked Questions

What is the IUPAC name of cumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole?
The IUPAC name of cumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole (CID 157410129) is cumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole.
What is the SMILES notation for cumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole?
The canonical SMILES for cumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole is CC(C)C1=CC=NC1.CC(C)c1ccc2c(c1)CCO2.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccn[nH]1.CC(C)c1ccncc1.CC(C)c1cn[nH]c1.CC(C)c1cnc2c(c1)OCCN2.CC(C)c1cncs1.CC(C)c1cnoc1.
What is the InChIKey of cumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole?
The InChIKey is BOEJLSHFSKXZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C11H14O.C10H14N2O.C10H12O2.C9H12.3C8H11N.C7H11N.2C6H10N2.C6H9NO.C6H9NS/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)8-5-9-10(12-6-8)11-3-4-13-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-4-8-5-7;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-7-8-4-6;1-5(2)6-3-7-4-8-6/h3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;5-7H,3-4H2,1-2H3,(H,11,12);3-5,7H,6H2,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;3-4,6H,5H2,1-2H3;2*3-5H,1-2H3,(H,7,8);2*3-5H,1-2H3.
What are the key properties of cumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole?
cumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole has a molecular weight of 1733.51 g/mol, XLogP of 28.12, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 157410129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).