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Chemical ID: 6033611
Chemical ID:
6033611
Name [?]:
N-cyclopropyl-2-methyl-N-[[4-[3-(2-methyl-1-piperidyl)propylcarbamoylmethyl]thiazol-2-yl]carbamoylmethyl]benzamide
SMILES [?]:
Cc1ccccc1C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)NCCCN3CCCCC3C)C4CC4
InChi [?]:
InChI=1/C27H37N5O3S/c1-19-8-3-4-10-23(19)26(35)32(22-11-12-22)17-25(34)30-27-29-21(18-36-27)16-24(33)28-13-7-15-31-14-6-5-9-20(31)2/h3-4,8,10,18,20,22H,5-7,9,11-17H2,1-2H3,(H,28,33)(H,29,30,34)
InChi Info:
AuxInfo=1/1/N:1,33,4,5,30,29,25,3,31,6,35,36,24,28,26,20,11,18,2,32,17,34,7,21,12,8,15,23,16,14,27,10,22,13,9,19/E:(11,12)/rA:36cCCCCCCCCONCCONCNCCSCCONCCCNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s21;s23;s24;s25;s26;s27;s28;s29;s30;s27s31;s32;s10;s34;s34s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H37N5O3S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.5234 |
Area: | 781.86 |
Solvation: | -6.02307 |
Coulombic: | -66.9848 |
Bond Count [?]
All: | 39 |
Single: | 31 |
Double: | 8 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 511.681 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.94 |
LogP (Chemaxon): | 2.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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