cumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole

C59H100N6O2S — CID 158675837

IUPACcumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole
SMILESC.C.C.C.C.C.C.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1cnc2c(c1)OCCN2.CC(C)c1cncs1
InChIInChI=1S/C11H15NO.C10H14N2O.C9H12.2C8H11N.C6H9NS.7CH4/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)8-5-9-10(12-6-8)11-3-4-13-9;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;1-5(2)6-3-7-4-8-6;;;;;;;/h3-4,7-8,12H,5-6H2,1-2H3;5-7H,3-4H2,1-2H3,(H,11,12);3-8H,1-2H3;2*3-7H,1-2H3;3-5H,1-2H3;7*1H4
InChIKeyIEMVIEGBQVWUOQ-UHFFFAOYSA-N
MW957.56 g/mol
LogP18.56
Rot. Bonds6

About cumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole

cumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole (PubChem CID 158675837) has the molecular formula C59H100N6O2S and a molecular weight of 957.56 g/mol. Its IUPAC name is cumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Namecumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole
PubChem CID158675837
Molecular FormulaC59H100N6O2S
Molecular Weight957.56 g/mol
Exact Mass956.76
IUPAC Namecumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole
SMILESC.C.C.C.C.C.C.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1cnc2c(c1)OCCN2.CC(C)c1cncs1
InChIInChI=1S/C11H15NO.C10H14N2O.C9H12.2C8H11N.C6H9NS.7CH4/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)8-5-9-10(12-6-8)11-3-4-13-9;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;1-5(2)6-3-7-4-8-6;;;;;;;/h3-4,7-8,12H,5-6H2,1-2H3;5-7H,3-4H2,1-2H3,(H,11,12);3-8H,1-2H3;2*3-7H,1-2H3;3-5H,1-2H3;7*1H4
InChIKeyIEMVIEGBQVWUOQ-UHFFFAOYSA-N
XLogP18.56
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.56
LogP ≤ 518.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze cumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine
CID 57867459
3-(2,6-difluorophenyl)-7-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 71547323
3-(2,6-difluorophenyl)-7-(5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 71547403
3-(2,6-difluorophenyl)-7-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 71547404
Cumene;4-methyl-2-piperidin-1-yl-5-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylbenzene;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;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine
CID 158232089
N-(1,3-thiazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide;6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 159122322
N-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide;6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 159678348
Cumene;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;methane;4-methyl-2-piperidin-1-yl-5-propan-2-yl-1,3-thiazole;1-methyl-2-propan-2-ylbenzene;bis(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;2-methyl-5-propan-2-ylpyridine;4-(4-propan-2-yl-2-pyridinyl)morpholine;1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-yl-4-(trifluoromethyl)pyridine
CID 161399309
5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine
CID 166120332
2-(2,3-dihydro-1,4-benzoxazin-4-yl)-8-methoxy-N-(1,3-thiazol-5-ylmethyl)quinazolin-4-amine
CID 49852170
US20240116948, Example 4
CID 164546178
7-[3-(2-Piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one
CID 10097896

Frequently Asked Questions

What is the IUPAC name of cumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole?
The IUPAC name of cumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole (CID 158675837) is cumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole.
What is the SMILES notation for cumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole?
The canonical SMILES for cumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole is C.C.C.C.C.C.C.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1cnc2c(c1)OCCN2.CC(C)c1cncs1.
What is the InChIKey of cumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole?
The InChIKey is IEMVIEGBQVWUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C10H14N2O.C9H12.2C8H11N.C6H9NS.7CH4/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)8-5-9-10(12-6-8)11-3-4-13-9;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;1-5(2)6-3-7-4-8-6;;;;;;;/h3-4,7-8,12H,5-6H2,1-2H3;5-7H,3-4H2,1-2H3,(H,11,12);3-8H,1-2H3;2*3-7H,1-2H3;3-5H,1-2H3;7*1H4.
What are the key properties of cumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole?
cumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole has a molecular weight of 957.56 g/mol, XLogP of 18.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;methane;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;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 158675837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).