![CAS 1173685-53-4 [1-(5-MERCAPTO-[1,3,4]OXADIAZOL-2-YL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0397982.gif)
CAS RN: 1173685-53-4
[1-(5-MERCAPTO-[1,3,4]OXADIAZOL-2-YL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1173685-53-4
- Purity/Analytical Methods: >99.0%
1173685-53-4 / tert-butyl N-[(1S)-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate
TERT-BUTYL N-[1-(5-SULFANYL-1,3,4-OXADIAZOL-2-YL)ETHYL]CARBAMATE | EN300-717732 | (1S)-1-(Boc-amino)-1-(5-mercapto-1,3,4-oxadiazol-2-yl)ethane
Basic Information
CAS
1173685-53-4
Multi CAS
Yes
Molecular Formula
C9H15N3O3S
Molecular Weight
245.300000
Exact Mass
245.083413
SMILES
C[C@@H](C1=NNC(=S)O1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C9H15N3O3S/c1-5(6-11-12-8(16)14-6)10-7(13)15-9(2,3)4/h5H,1-4H3,(H,10,13)(H,12,16)/t5-/m0/s1
InChIKey
YXKPNCFZPSYTBZ-YFKPBYRVSA-N
Synonyms
TERT-BUTYL N-[1-(5-SULFANYL-1,3,4-OXADIAZOL-2-YL)ETHYL]CARBAMATE
EN300-717732
(1S)-1-(Boc-amino)-1-(5-mercapto-1,3,4-oxadiazol-2-yl)ethane
tert-butyl N-[1-(2-thioxo-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate
TERT-BUTYLN-[1-(5-SULFANYL-1,3,4-OXADIAZOL-2-YL)ETHYL]CARBAMATE
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
59.47
TPSA
80.15
LogP / Solubility
WLOGP
2.32
MLOGP
2.05
XLogP3
1.5
Consensus LogP
1.96
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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