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CAS 857040-20-1 N-(4-(2-(Cycloheptylamino)-2-oxoethyl)thiazol-2-yl)furan-2-carboxamide molecular structure lightbox
CAS RN: 857040-20-1

N-(4-(2-(Cycloheptylamino)-2-oxoethyl)thiazol-2-yl)furan-2-carboxamide

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857040-20-1 / N-[4-[2-(cycloheptylamino)-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide

N-(4-(2-(cycloheptylamino)-2-oxoethyl)thiazol-2-yl)furan-2-carboxamide | (Z)-N-cycloheptyl-2-[2-(furan-2-amido)-1,3-thiazol-4-yl]ethanimidic acid | orb2279958

Standard CAS: 857040-20-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
857040-20-1
Multi CAS
No
Molecular Formula
C17H21N3O3S
Molecular Weight
347.400000
Exact Mass
347.130363
SMILES
C1CCCC(CC1)NC(=O)CC2=CSC(=N2)NC(=O)C3=CC=CO3
InChI
InChI=1S/C17H21N3O3S/c21-15(18-12-6-3-1-2-4-7-12)10-13-11-24-17(19-13)20-16(22)14-8-5-9-23-14/h5,8-9,11-12H,1-4,6-7,10H2,(H,18,21)(H,19,20,22)
InChIKey
KXTKUOQGRMFVKE-UHFFFAOYSA-N
Synonyms
N-(4-(2-(cycloheptylamino)-2-oxoethyl)thiazol-2-yl)furan-2-carboxamide (Z)-N-cycloheptyl-2-[2-(furan-2-amido)-1,3-thiazol-4-yl]ethanimidic acid orb2279958 HMS1730G09 MFCD07310407

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
92.11
TPSA
84.23

LogP / Solubility

WLOGP
3.37
MLOGP
2.98
XLogP3
3.1
Consensus LogP
3.15
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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