(2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole

C21H23N3O3S — CID 125052786

IUPAC(2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
SMILESCCCOc1cc2c(cc1[C@@H]1[C@H](c3ccccn3)N=C3S[C@H](C)CN31)OCO2
InChIInChI=1S/C21H23N3O3S/c1-3-8-25-16-10-18-17(26-12-27-18)9-14(16)20-19(15-6-4-5-7-22-15)23-21-24(20)11-13(2)28-21/h4-7,9-10,13,19-20H,3,8,11-12H2,1-2H3/t13-,19+,20-/m1/s1
InChIKeyIKIPGGZFXIEIDM-CAYVGHNUSA-N
MW397.50 g/mol
LogP4.19
Rot. Bonds5

About (2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole

(2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole (PubChem CID 125052786) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name(2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
PubChem CID125052786
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
SMILESCCCOc1cc2c(cc1[C@@H]1[C@H](c3ccccn3)N=C3S[C@H](C)CN31)OCO2
InChIInChI=1S/C21H23N3O3S/c1-3-8-25-16-10-18-17(26-12-27-18)9-14(16)20-19(15-6-4-5-7-22-15)23-21-24(20)11-13(2)28-21/h4-7,9-10,13,19-20H,3,8,11-12H2,1-2H3/t13-,19+,20-/m1/s1
InChIKeyIKIPGGZFXIEIDM-CAYVGHNUSA-N
XLogP4.19
TPSA56.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?
The IUPAC name of (2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole (CID 125052786) is (2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for (2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for (2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole is CCCOc1cc2c(cc1[C@@H]1[C@H](c3ccccn3)N=C3S[C@H](C)CN31)OCO2.
What is the InChIKey of (2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?
The InChIKey is IKIPGGZFXIEIDM-CAYVGHNUSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-8-25-16-10-18-17(26-12-27-18)9-14(16)20-19(15-6-4-5-7-22-15)23-21-24(20)11-13(2)28-21/h4-7,9-10,13,19-20H,3,8,11-12H2,1-2H3/t13-,19+,20-/m1/s1.
What are the key properties of (2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?
(2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole has a molecular weight of 397.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-methyl-5-(6-propoxy-1,3-benzodioxol-5-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 125052786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).