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Chemical ID: 6030495
Chemical ID:
6030495
Name [?]:
N-isopropyl-4-methyl-N-[[4-(2-pyrrolidin-1-ylethylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)NCCN3CCCC3)C(C)C
InChi [?]:
InChI=1/C24H33N5O3S/c1-17(2)29(23(32)19-8-6-18(3)7-9-19)15-22(31)27-24-26-20(16-33-24)14-21(30)25-10-13-28-11-4-5-12-28/h6-9,16-17H,4-5,10-15H2,1-3H3,(H,25,30)(H,26,27,31)
InChi Info:
AuxInfo=1/1/N:32,33,1,28,29,3,7,4,6,24,27,30,25,20,11,18,31,2,5,17,21,12,8,15,23,16,14,26,10,22,13,9,19/E:(1,2)(4,5)(6,7)(8,9)(11,12)/rA:33nCCCCCCCCONCCONCNCCSCCONCCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s21;s23;s24;s25;s26;s27;s28;s26s29;s10;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H33N5O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3707 |
Area: | 728.779 |
Solvation: | -5.84878 |
Coulombic: | -66.9956 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 471.617 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.1 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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