Chemical ID: 3961366

CCCCN(c1nnc(s1)c2ccccc2C)C(=O)CCc3ccccc3
Chemical ID:
3961366
Name [?]:
N-butyl-N-[5-(o-tolyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-propanamide
SMILES [?]:
CCCCN(c1nnc(s1)c2ccccc2C)C(=O)CCc3ccccc3
InChi [?]:
InChI=1/C22H25N3OS/c1-3-4-16-25(20(26)15-14-18-11-6-5-7-12-18)22-24-23-21(27-22)19-13-9-8-10-17(19)2/h5-13H,3-4,14-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,3,25,24,26,14,13,15,23,27,12,21,20,4,16,22,11,18,9,6,8,7,5,19,10/E:(6,7)(11,12)/rA:27nCCCCNCNNCSCCCCCCCCOCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s16;s5;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H25N3OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:13.5303
Area:629.483
Solvation:-2.20672
Coulombic:-25.0471
Bond Count [?]
All:29
Single:20
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:379.52
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.09
LogP (Chemaxon):5.27

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