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Chemical ID: 6030504
Chemical ID:
6030504
Name [?]:
ethyl 4-[2-[2-[2-[isopropyl-(4-methylbenzoyl)-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)C
InChi [?]:
InChI=1/C25H33N5O5S/c1-5-35-25(34)29-12-10-28(11-13-29)22(32)14-20-16-36-24(26-20)27-21(31)15-30(17(2)3)23(33)19-8-6-18(4)7-9-19/h6-9,16-17H,5,10-15H2,1-4H3,(H,26,27,31)
InChi Info:
AuxInfo=1/1/N:1,26,27,36,2,32,34,31,35,8,10,7,11,14,23,16,25,33,30,15,21,12,28,18,4,19,20,9,6,24,22,13,29,5,3,17/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:36nCCOCONCCNCCCOCCCSCNNCOCNCCCCOCCCCCCC/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: | C25H33N5O5S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.776 |
Area: | 773.012 |
Solvation: | -6.54926 |
Coulombic: | -86.1168 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 515.626 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 1.91 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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