1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole

C108H184N10O5S3 — CID 157053936

IUPAC1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
SMILESC1CCCCC1.C1CCNCC1.C1CCOCC1.C1CNCCN1.C1COCCN1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.c1ccc2nocc2c1.c1ccc2nscc2c1.c1ccc2oncc2c1.c1ccc2sncc2c1
InChIInChI=1S/C10H11NO.C10H11NS.2C7H5NO.2C7H5NS.C6H12.C5H11N.C5H10O.C4H10N2.C4H9NO.9C4H10/c2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;9*1-4(2)3/h2*3-7H,1-2H3;4*1-5H;1-6H2;6H,1-5H2;1-5H2;5-6H,1-4H2;5H,1-4H2;9*4H,1-3H3
InChIKeyAANJIWTYXRNTPS-UHFFFAOYSA-N
MW1798.93 g/mol
LogP32.65
Rot. Bonds2

About 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole

1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole (PubChem CID 157053936) has the molecular formula C108H184N10O5S3 and a molecular weight of 1798.93 g/mol. Its IUPAC name is 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
PubChem CID157053936
Molecular FormulaC108H184N10O5S3
Molecular Weight1798.93 g/mol
Exact Mass1797.36
IUPAC Name1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
SMILESC1CCCCC1.C1CCNCC1.C1CCOCC1.C1CNCCN1.C1COCCN1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.c1ccc2nocc2c1.c1ccc2nscc2c1.c1ccc2oncc2c1.c1ccc2sncc2c1
InChIInChI=1S/C10H11NO.C10H11NS.2C7H5NO.2C7H5NS.C6H12.C5H11N.C5H10O.C4H10N2.C4H9NO.9C4H10/c2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;9*1-4(2)3/h2*3-7H,1-2H3;4*1-5H;1-6H2;6H,1-5H2;1-5H2;5-6H,1-4H2;5H,1-4H2;9*4H,1-3H3
InChIKeyAANJIWTYXRNTPS-UHFFFAOYSA-N
XLogP32.65
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001798.93
LogP ≤ 532.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole with MolForge

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Launch Full Analysis

Related Compounds

Hexazinc;bis(2-[(3,5-dimethylpyrrol-1-id-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]-1,3-benzothiazole);bis(2-[(3,5-dimethylpyrrol-1-id-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]-1,3-benzoxazole);bis(2-[(3,5-dimethylpyrrol-1-id-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]-1,3-oxazole);bis(4-[(3,5-dimethylpyrrol-1-id-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyridine);bis(2-[(3,5-dimethylpyrrol-1-id-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]-1,3-thiazole);2-[(3,5-dimethylpyrrol-1-id-2-yl)-(5-methylthiophen-2-yl)methylidene]-3,5-dimethylpyrrole;2-[(3,5-dimethylpyrrol-1-id-2-yl)-[5-(trifluoromethyl)thiophen-2-yl]methylidene]-3,5-dimethylpyrrole
CID 161738134
2-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-6-(1,2-benzoxazol-3-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
CID 141195751
2-[3-(1,3-Benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
CID 141373171
1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
CID 157108600
1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;4H-imidazole;1H-indene;3H-indole;oxadiazole;3H-pyrazole;thiadiazole
CID 157108850
bis(tert-butylbenzene);bis(1-tert-butylcyclopenta-1,3-diene);2-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylfuran);3-tert-butylfuran;1-tert-butylindole;3-tert-butyl-1H-indole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butylpyridine;4-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;3-tert-butyl-1,2-thiazole;4-tert-butyl-1,3-thiazole;bis(5-tert-butyl-1,3-thiazole);2-tert-butylthiophene;3-tert-butylthiophene
CID 157219118
1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole
CID 157463318
Ethane;4-methyl-1-benzofuran;4-methyl-1,2,3-benzothiadiazole;4-methyl-1,2-benzothiazole;4-methyl-1,3-benzothiazole;4-methyl-1-benzothiophene;4-methyl-1,2,3-benzoxadiazole;4-methyl-1,2-benzoxazole;4-methyl-1,3-benzoxazole
CID 157723447
N-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-N-phenyl-6-(2H-pyrrol-2-id-1-yl)pyridin-2-amine;N-[3-(1,2-benzoxazol-3-yl)benzene-2-id-1-yl]-N-phenyl-6-(2H-pyrrol-2-id-1-yl)pyridin-2-amine;N-[3-(1,3-benzoxazol-2-yl)benzene-2-id-1-yl]-N-phenyl-6-(2H-pyrrol-2-id-1-yl)pyridin-2-amine;N-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-N-phenyl-6-(2H-pyrrol-2-id-1-yl)pyridin-2-amine;N-[3-(1,2-oxazol-3-yl)benzene-2-id-1-yl]-N-phenyl-6-(2H-pyrrol-2-id-1-yl)pyridin-2-amine;N-[3-(1,3-oxazol-2-yl)benzene-2-id-1-yl]-N-phenyl-6-(2H-pyrrol-2-id-1-yl)pyridin-2-amine;N-phenyl-6-(2H-pyrrol-2-id-1-yl)-N-[3-(1,2-thiazol-3-yl)benzene-2-id-1-yl]pyridin-2-amine;N-phenyl-6-(2H-pyrrol-2-id-1-yl)-N-[3-(1,3-thiazol-2-yl)benzene-2-id-1-yl]pyridin-2-amine;octakis(platinum(2+))
CID 157925109
1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;4H-imidazole;1H-indene;methane;oxadiazole;3H-pyrazole;thiadiazole
CID 157961792
ethane;2-methyl-1-benzofuran;4-methyl-1-benzofuran;6-methyl-1-benzofuran;6-methyl-1,2,3-benzothiadiazole;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;4-methyl-1,2-benzothiazole;6-methyl-1,2-benzothiazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;4-methyl-1-benzothiophene;6-methyl-1-benzothiophene;4-methyl-1,2,3-benzoxadiazole;6-methyl-1,2,3-benzoxadiazole;2-methyl-1,3-benzoxazole;4-methyl-1,2-benzoxazole;4-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;3-methyl-1H-indole
CID 158133219
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine
CID 158200878

Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole (CID 157053936) is 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole is C1CCCCC1.C1CCNCC1.C1CCOCC1.C1CNCCN1.C1COCCN1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.c1ccc2nocc2c1.c1ccc2nscc2c1.c1ccc2oncc2c1.c1ccc2sncc2c1.
What is the InChIKey of 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole?
The InChIKey is AANJIWTYXRNTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C10H11NS.2C7H5NO.2C7H5NS.C6H12.C5H11N.C5H10O.C4H10N2.C4H9NO.9C4H10/c2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;9*1-4(2)3/h2*3-7H,1-2H3;4*1-5H;1-6H2;6H,1-5H2;1-5H2;5-6H,1-4H2;5H,1-4H2;9*4H,1-3H3.
What are the key properties of 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole?
1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole has a molecular weight of 1798.93 g/mol, XLogP of 32.65, 2 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 157053936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).