[4-[1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone

C22H20F3N5O3S — CID 66840455

IUPAC[4-[1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCN(C2CN(C(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)C2)CC1
InChIInChI=1S/C22H20F3N5O3S/c23-22(24,25)18-17(27-19(33-18)14-4-2-1-3-5-14)21(32)30-10-15(11-30)28-6-8-29(9-7-28)20(31)16-12-34-13-26-16/h1-5,12-13,15H,6-11H2
InChIKeyBKRJOWOYYPZUTF-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.10
Rot. Bonds4

About [4-[1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone

[4-[1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 66840455) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is [4-[1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID66840455
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name[4-[1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCN(C2CN(C(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)C2)CC1
InChIInChI=1S/C22H20F3N5O3S/c23-22(24,25)18-17(27-19(33-18)14-4-2-1-3-5-14)21(32)30-10-15(11-30)28-6-8-29(9-7-28)20(31)16-12-34-13-26-16/h1-5,12-13,15H,6-11H2
InChIKeyBKRJOWOYYPZUTF-UHFFFAOYSA-N
XLogP3.10
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-[1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 66840455) is [4-[1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-[1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-[1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCN(C2CN(C(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)C2)CC1.
What is the InChIKey of [4-[1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is BKRJOWOYYPZUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c23-22(24,25)18-17(27-19(33-18)14-4-2-1-3-5-14)21(32)30-10-15(11-30)28-6-8-29(9-7-28)20(31)16-12-34-13-26-16/h1-5,12-13,15H,6-11H2.
What are the key properties of [4-[1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone?
[4-[1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 491.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 66840455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).