2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole

C41H64N2O4S — CID 67640714

IUPAC2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCCCC[C@@H]1CO[C@@H](c2ccc(-c3cn4cc([C@@H]5OC[C@@H](CCCCCCCCCC)C(C)O5)sc4n3)cc2)OC1C
InChIInChI=1S/C41H64N2O4S/c1-5-7-9-11-13-15-17-19-21-35-29-44-39(46-31(35)3)34-25-23-33(24-26-34)37-27-43-28-38(48-41(43)42-37)40-45-30-36(32(4)47-40)22-20-18-16-14-12-10-8-6-2/h23-28,31-32,35-36,39-40H,5-22,29-30H2,1-4H3/t31?,32?,35-,36-,39-,40-/m1/s1
InChIKeyBMAJDCSCOPLLHN-SJLSMQCISA-N
MW681.04 g/mol
LogP12.22
Rot. Bonds21

About 2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole

2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole (PubChem CID 67640714) has the molecular formula C41H64N2O4S and a molecular weight of 681.04 g/mol. Its IUPAC name is 2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole
PubChem CID67640714
Molecular FormulaC41H64N2O4S
Molecular Weight681.04 g/mol
Exact Mass680.46
IUPAC Name2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCCCC[C@@H]1CO[C@@H](c2ccc(-c3cn4cc([C@@H]5OC[C@@H](CCCCCCCCCC)C(C)O5)sc4n3)cc2)OC1C
InChIInChI=1S/C41H64N2O4S/c1-5-7-9-11-13-15-17-19-21-35-29-44-39(46-31(35)3)34-25-23-33(24-26-34)37-27-43-28-38(48-41(43)42-37)40-45-30-36(32(4)47-40)22-20-18-16-14-12-10-8-6-2/h23-28,31-32,35-36,39-40H,5-22,29-30H2,1-4H3/t31?,32?,35-,36-,39-,40-/m1/s1
InChIKeyBMAJDCSCOPLLHN-SJLSMQCISA-N
XLogP12.22
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.04
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole (CID 67640714) is 2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole is CCCCCCCCCC[C@@H]1CO[C@@H](c2ccc(-c3cn4cc([C@@H]5OC[C@@H](CCCCCCCCCC)C(C)O5)sc4n3)cc2)OC1C.
What is the InChIKey of 2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole?
The InChIKey is BMAJDCSCOPLLHN-SJLSMQCISA-N. The full InChI is InChI=1S/C41H64N2O4S/c1-5-7-9-11-13-15-17-19-21-35-29-44-39(46-31(35)3)34-25-23-33(24-26-34)37-27-43-28-38(48-41(43)42-37)40-45-30-36(32(4)47-40)22-20-18-16-14-12-10-8-6-2/h23-28,31-32,35-36,39-40H,5-22,29-30H2,1-4H3/t31?,32?,35-,36-,39-,40-/m1/s1.
What are the key properties of 2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole?
2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole has a molecular weight of 681.04 g/mol, XLogP of 12.22, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 67640714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).