Chemical ID: 4456740

CCn1c(nnc1SCC(=O)Nc2nccs2)COc3ccc(cc3)C(C)C
Chemical ID:
4456740
Name [?]:
2-[[4-ethyl-5-[(4-isopropylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2nccs2)COc3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C19H23N5O2S2/c1-4-24-16(11-26-15-7-5-14(6-8-15)13(2)3)22-23-19(24)28-12-17(25)21-18-20-9-10-27-18/h5-10,13H,4,11-12H2,1-3H3,(H,20,21,25)
InChi Info:
AuxInfo=1/1/N:1,27,28,2,22,24,21,25,15,16,18,9,26,23,20,4,10,13,7,14,12,5,6,3,11,19,17,8/E:(2,3)(5,6)(7,8)/rA:28nCCNCNNCSCCONCNCCSCOCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s4;s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H23N5O2S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.454
Area:665.202
Solvation:-5.17608
Coulombic:-44.8916
Bond Count [?]
All:30
Single:22
Double:8
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:417.55
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.61
LogP (Chemaxon):3.59

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue