cumene;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;5-propan-2-yl-1,3-thiazole

C54H74N4O2S — CID 159100455

IUPACcumene;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;5-propan-2-yl-1,3-thiazole
SMILESCC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1cnc2c(c1)OCCN2.CC(C)c1cncs1
InChIInChI=1S/C11H15NO.C10H14N2O.3C9H12.C6H9NS/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;3*1-8(2)9-6-4-3-5-7-9;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*3-8H,1-2H3;3-5H,1-2H3
InChIKeyKDFDJMDSMGMLBP-UHFFFAOYSA-N
MW843.28 g/mol
LogP15.32
Rot. Bonds6

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

cumene;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;5-propan-2-yl-1,3-thiazole (PubChem CID 159100455) has the molecular formula C54H74N4O2S and a molecular weight of 843.28 g/mol. Its IUPAC name is cumene;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;5-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Namecumene;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;5-propan-2-yl-1,3-thiazole
PubChem CID159100455
Molecular FormulaC54H74N4O2S
Molecular Weight843.28 g/mol
Exact Mass842.55
IUPAC Namecumene;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;5-propan-2-yl-1,3-thiazole
SMILESCC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1cnc2c(c1)OCCN2.CC(C)c1cncs1
InChIInChI=1S/C11H15NO.C10H14N2O.3C9H12.C6H9NS/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;3*1-8(2)9-6-4-3-5-7-9;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*3-8H,1-2H3;3-5H,1-2H3
InChIKeyKDFDJMDSMGMLBP-UHFFFAOYSA-N
XLogP15.32
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.28
LogP ≤ 515.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

1-(2-morpholin-4-yl-3-pyridinyl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine
CID 71292946
1-(2-morpholin-4-yl-4-pyridinyl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine
CID 71293096
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
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;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;5-propan-2-yl-1,3-thiazole?
The IUPAC name of cumene;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;5-propan-2-yl-1,3-thiazole (CID 159100455) is cumene;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;5-propan-2-yl-1,3-thiazole.
What is the SMILES notation for cumene;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;5-propan-2-yl-1,3-thiazole?
The canonical SMILES for cumene;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;5-propan-2-yl-1,3-thiazole is CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1cnc2c(c1)OCCN2.CC(C)c1cncs1.
What is the InChIKey of cumene;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;5-propan-2-yl-1,3-thiazole?
The InChIKey is KDFDJMDSMGMLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C10H14N2O.3C9H12.C6H9NS/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;3*1-8(2)9-6-4-3-5-7-9;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*3-8H,1-2H3;3-5H,1-2H3.
What are the key properties of cumene;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;5-propan-2-yl-1,3-thiazole?
cumene;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;5-propan-2-yl-1,3-thiazole has a molecular weight of 843.28 g/mol, XLogP of 15.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;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;5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 159100455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).