Chemical ID: 3940539

CC(C)CCN(C(c1ccc(cc1)F)C(=O)NC2CCCCC2)C(=O)c3csnn3
Chemical ID:
3940539
Name [?]:
N-[cyclohexylcarbamoyl-(4-fluorophenyl)-methyl]-N-isopentyl-thiadiazole-4-carboxamide
SMILES [?]:
CC(C)CCN(C(c1ccc(cc1)F)C(=O)NC2CCCCC2)C(=O)c3csnn3
InChi [?]:
InChI=1/C22H29FN4O2S/c1-15(2)12-13-27(22(29)19-14-30-26-25-19)20(16-8-10-17(23)11-9-16)21(28)24-18-6-4-3-5-7-18/h8-11,14-15,18,20H,3-7,12-13H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,3,21,20,22,19,23,9,13,10,12,4,5,27,2,8,11,18,26,7,15,24,14,17,30,29,6,16,25,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:30cCCCCCNCCCCCCCFCONCCCCCCCOCCSNN/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s7;d15;s15;s17;s18;s19;s20;s21;s18s22;s6;d24;s24;d26;s27;s28;s26d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H29FN4O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:11.6159
Area:618.721
Solvation:-3.85214
Coulombic:-47.1606
Bond Count [?]
All:32
Single:25
Double:7
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:432.556
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.95
LogP (Chemaxon):3.75

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