![CAS 2567914-01-4 2(3H)-Benzoxazolone, 6-[[4-(1H-indol-5-ylcarbonyl)-1-piperazinyl]sulfonyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2567914-01-4.gif)
CAS RN: 2567914-01-4
2(3H)-Benzoxazolone, 6-[[4-(1H-indol-5-ylcarbonyl)-1-piperazinyl]sulfonyl]-
Product Availability
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- Product code: starshine_CAS2567914-01-4
- Purity/Analytical Methods: >99.0%
2567914-01-4 / 6-[4-(1H-indole-5-carbonyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
Basic Information
CAS
2567914-01-4
Multi CAS
No
Molecular Formula
C20H18N4O5S
Molecular Weight
426.400000
Exact Mass
426.099791
SMILES
C1CN(CCN1C(=O)C2=CC3=C(C=C2)NC=C3)S(=O)(=O)C4=CC5=C(C=C4)NC(=O)O5
InChI
InChI=1S/C20H18N4O5S/c25-19(14-1-3-16-13(11-14)5-6-21-16)23-7-9-24(10-8-23)30(27,28)15-2-4-17-18(12-15)29-20(26)22-17/h1-6,11-12,21H,7-10H2,(H,22,26)
InChIKey
HNCVDRFFJZJQRW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
109.8
TPSA
119.48
LogP / Solubility
WLOGP
1.75
MLOGP
1.57
XLogP3
1.3
Consensus LogP
1.54
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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