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Chemical ID: 6030351
Chemical ID:
6030351
Name [?]:
4-fluoro-N-isopropyl-N-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonylmethyl]thiazol-2-yl]carbamoylmethyl]benzamide
SMILES [?]:
CC(C)N(CC(=O)Nc1nc(cs1)CC(=O)N2CC3(CC2CC(C3)(C)C)C)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C27H35FN4O3S/c1-17(2)31(24(35)18-6-8-19(28)9-7-18)13-22(33)30-25-29-20(14-36-25)10-23(34)32-16-27(5)12-21(32)11-26(3,4)15-27/h6-9,14,17,21H,10-13,15-16H2,1-5H3,(H,29,30,33)
InChi Info:
AuxInfo=1/1/N:1,3,25,26,27,31,35,32,34,14,22,20,5,12,24,18,2,30,33,11,21,6,15,28,9,23,19,36,10,8,4,17,7,16,29,13/E:(1,2)(3,4)(6,7)(8,9)/rA:36cCCCNCCONCNCCSCCONCCCCCCCCCCCOCCCCCCF/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s11;s14;d15;s15;s17;s18;s19;s17s20;s21;s22;s19s23;s23;s23;s19;s4;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H35FN4O3S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.9383 |
Area: | 720.978 |
Solvation: | -6.08617 |
Coulombic: | -61.8385 |
Bond Count [?]
All: | 39 |
Single: | 31 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 514.656 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.4 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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