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Chemical ID: 6030353
Chemical ID:
6030353
Name [?]:
ethyl 4-[2-[2-[2-[(4-fluorobenzoyl)-isopropyl-amino]acetyl]aminothiazol-4-yl]acetyl]piperazine-1-carboxylate
SMILES [?]:
CCOC(=O)N1CCN(CC1)C(=O)Cc2csc(n2)NC(=O)CN(C(C)C)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C24H30FN5O5S/c1-4-35-24(34)29-11-9-28(10-12-29)21(32)13-19-15-36-23(26-19)27-20(31)14-30(16(2)3)22(33)17-5-7-18(25)8-6-17/h5-8,15-16H,4,9-14H2,1-3H3,(H,26,27,31)
InChi Info:
AuxInfo=1/1/N:1,26,27,2,31,35,32,34,8,10,7,11,14,23,16,25,30,33,15,21,12,28,18,4,36,19,20,9,6,24,22,13,29,5,3,17/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:36nCCOCONCCNCCCOCCCSCNNCOCNCCCCOCCCCCCF/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;d15;s16;s17;s15d18;s18;s20;d21;s21;s23;s24;s25;s25;s24;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30FN5O5S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5768 |
Area: | 757.94 |
Solvation: | -7.37172 |
Coulombic: | -88.984 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 519.59 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 1.63 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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