[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol

C22H19N5O2S2 — CID 86281481

IUPAC[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol
SMILESCc1noc(C)c1-c1cc(C(O)(c2nccs2)c2nccs2)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C22H19N5O2S2/c1-11-17(12(2)29-27-11)14-9-15(18-16(10-14)25-19(26-18)13-3-4-13)22(28,20-23-5-7-30-20)21-24-6-8-31-21/h5-10,13,28H,3-4H2,1-2H3,(H,25,26)
InChIKeyTZQMYCBSCKPPKG-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.91
Rot. Bonds5

About [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol

[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol (PubChem CID 86281481) has the molecular formula C22H19N5O2S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol.

Molecular Properties

Compound Name[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol
PubChem CID86281481
Molecular FormulaC22H19N5O2S2
Molecular Weight449.56 g/mol
Exact Mass449.10
IUPAC Name[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol
SMILESCc1noc(C)c1-c1cc(C(O)(c2nccs2)c2nccs2)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C22H19N5O2S2/c1-11-17(12(2)29-27-11)14-9-15(18-16(10-14)25-19(26-18)13-3-4-13)22(28,20-23-5-7-30-20)21-24-6-8-31-21/h5-10,13,28H,3-4H2,1-2H3,(H,25,26)
InChIKeyTZQMYCBSCKPPKG-UHFFFAOYSA-N
XLogP4.91
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

CID 86281210
CID 86281210
CID 86281212
CID 86281212
CID 86281214
CID 86281214
CID 86281349
CID 86281349
CID 117689402
CID 117689402
CID 117689607
CID 117689607
CID 117689369
CID 117689369
CID 117689388
CID 117689388
CID 117689431
CID 117689431
CID 117689509
CID 117689509
CID 117689551
CID 117689551
CID 117689588
CID 117689588

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol?
The IUPAC name of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol (CID 86281481) is [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol.
What is the SMILES notation for [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol?
The canonical SMILES for [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol is Cc1noc(C)c1-c1cc(C(O)(c2nccs2)c2nccs2)c2nc(C3CC3)[nH]c2c1.
What is the InChIKey of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol?
The InChIKey is TZQMYCBSCKPPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S2/c1-11-17(12(2)29-27-11)14-9-15(18-16(10-14)25-19(26-18)13-3-4-13)22(28,20-23-5-7-30-20)21-24-6-8-31-21/h5-10,13,28H,3-4H2,1-2H3,(H,25,26).
What are the key properties of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol?
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol has a molecular weight of 449.56 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol is sourced from PubChem (CID 86281481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).