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Chemical ID: 6032853
Chemical ID:
6032853
Name [?]:
N-isopropyl-N-[[4-[[4-(o-tolyl)piperazin-1-yl]carbonylmethyl]thiazol-2-yl]carbamoylmethyl]benzamide
SMILES [?]:
Cc1ccccc1N2CCN(CC2)C(=O)Cc3csc(n3)NC(=O)CN(C(C)C)C(=O)c4ccccc4
InChi [?]:
InChI=1/C28H33N5O3S/c1-20(2)33(27(36)22-10-5-4-6-11-22)18-25(34)30-28-29-23(19-37-28)17-26(35)32-15-13-31(14-16-32)24-12-8-7-9-21(24)3/h4-12,19-20H,13-18H2,1-3H3,(H,29,30,34)
InChi Info:
AuxInfo=1/1/N:28,29,1,35,34,36,4,5,3,33,37,6,9,13,10,12,16,25,18,27,2,32,17,7,23,14,30,20,21,22,8,11,26,24,15,31,19/E:(1,2)(5,6)(10,11)(13,14)(15,16)/rA:37nCCCCCCCNCCNCCCOCCCSCNNCOCNCCCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;d17;s18;s19;s17d20;s20;s22;d23;s23;s25;s26;s27;s27;s26;d30;s30;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H33N5O3S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0383 |
Area: | 769.236 |
Solvation: | -6.19257 |
Coulombic: | -64.9541 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 519.66 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.48 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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