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Chemical ID: 6030002
Chemical ID:
6030002
Name [?]:
N-[[4-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonylmethyl)thiazol-2-yl]carbamoylmethyl]-4-fluoro-N-isobutyl-benzamide
SMILES [?]:
CC(C)CN(CC(=O)Nc1nc(cs1)CC(=O)N2CCC3(CC2)OCCO3)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C25H31FN4O5S/c1-17(2)14-30(23(33)18-3-5-19(26)6-4-18)15-21(31)28-24-27-20(16-36-24)13-22(32)29-9-7-25(8-10-29)34-11-12-35-25/h3-6,16-17H,7-15H2,1-2H3,(H,27,28,31)
InChi Info:
AuxInfo=1/1/N:1,3,31,35,32,34,20,22,19,23,25,26,15,4,6,13,2,30,33,12,7,16,28,10,21,36,11,9,18,5,8,17,29,24,27,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(34,35)/rA:36nCCCCNCCONCNCCSCCONCCCCCOCCOCOCCCCCCF/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s12;s15;d16;s16;s18;s19;s20;s21;s18s22;s21;s24;s25;s21s26;s5;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H31FN4O5S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3504 |
Area: | 745.991 |
Solvation: | -8.29941 |
Coulombic: | -76.9756 |
Bond Count [?]
All: | 39 |
Single: | 31 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 518.602 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.89 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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