2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole

C33H29N7O3S — CID 141022311

IUPAC2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(C3(c4nc5ccccc5s4)N(N4CCOCC4)CCCC3(c3ncco3)c3nc4ccccc4o3)nc2c1
InChIInChI=1S/C33H29N7O3S/c1-2-9-23-22(8-1)35-28(36-23)33(31-38-25-11-4-6-13-27(25)44-31)32(29-34-15-19-42-29,30-37-24-10-3-5-12-26(24)43-30)14-7-16-40(33)39-17-20-41-21-18-39/h1-6,8-13,15,19H,7,14,16-18,20-21H2,(H,35,36)
InChIKeyHUZMHDIOYCCIEC-UHFFFAOYSA-N
MW603.71 g/mol
LogP5.87
Rot. Bonds5

About 2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole

2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole (PubChem CID 141022311) has the molecular formula C33H29N7O3S and a molecular weight of 603.71 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole
PubChem CID141022311
Molecular FormulaC33H29N7O3S
Molecular Weight603.71 g/mol
Exact Mass603.21
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(C3(c4nc5ccccc5s4)N(N4CCOCC4)CCCC3(c3ncco3)c3nc4ccccc4o3)nc2c1
InChIInChI=1S/C33H29N7O3S/c1-2-9-23-22(8-1)35-28(36-23)33(31-38-25-11-4-6-13-27(25)44-31)32(29-34-15-19-42-29,30-37-24-10-3-5-12-26(24)43-30)14-7-16-40(33)39-17-20-41-21-18-39/h1-6,8-13,15,19H,7,14,16-18,20-21H2,(H,35,36)
InChIKeyHUZMHDIOYCCIEC-UHFFFAOYSA-N
XLogP5.87
TPSA109.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole with MolForge

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Related Compounds

6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole
CID 126624958
2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
CID 141060249
2-[3-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-7-(1H-indol-2-yl)-1-quinolin-2-yl-6-quinoxalin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141168079
2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole
CID 141200796
2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-imidazo[1,2-a]pyridin-2-yl-4H-quinolizin-1-yl]-1,3-benzoxazole
CID 141222485
cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine
CID 157055442
1,2-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1H-imidazole;tetrakis(2-methylpropane);2-methyl-N-propan-2-ylpropanamide;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
CID 158131261
ethane;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-imidazole;2-methyl-1,3-oxazole;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;bis(4-methylpyrimidine);2-methyl-1,3-thiazole;toluene
CID 158241181
1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine
CID 158953604
benzene;furo[2,3-b]pyridine;1H-imidazo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;1H-pyrrolo[2,3-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;thieno[2,3-b]pyridine
CID 159033393
2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline
CID 159505028
cumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;2-propan-2-ylpyridine;3-propan-2-ylpyridine
CID 159624109

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole (CID 141022311) is 2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole is c1ccc2[nH]c(C3(c4nc5ccccc5s4)N(N4CCOCC4)CCCC3(c3ncco3)c3nc4ccccc4o3)nc2c1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole?
The InChIKey is HUZMHDIOYCCIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O3S/c1-2-9-23-22(8-1)35-28(36-23)33(31-38-25-11-4-6-13-27(25)44-31)32(29-34-15-19-42-29,30-37-24-10-3-5-12-26(24)43-30)14-7-16-40(33)39-17-20-41-21-18-39/h1-6,8-13,15,19H,7,14,16-18,20-21H2,(H,35,36).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole?
2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole has a molecular weight of 603.71 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-1-morpholin-4-yl-3-(1,3-oxazol-2-yl)piperidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 141022311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).