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Chemical ID: 6032860
Chemical ID:
6032860
Name [?]:
N-isopropyl-N-[[4-(3-pyridylmethylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]benzamide
SMILES [?]:
CC(C)N(CC(=O)Nc1nc(cs1)CC(=O)NCc2cccnc2)C(=O)c3ccccc3
InChi [?]:
InChI=1/C23H25N5O3S/c1-16(2)28(22(31)18-8-4-3-5-9-18)14-21(30)27-23-26-19(15-32-23)11-20(29)25-13-17-7-6-10-24-12-17/h3-10,12,15-16H,11,13-14H2,1-2H3,(H,25,29)(H,26,27,30)
InChi Info:
AuxInfo=1/1/N:1,3,30,29,31,21,20,28,32,22,14,24,18,5,12,2,19,27,11,15,6,25,9,23,17,10,8,4,16,7,26,13/E:(1,2)(4,5)(8,9)/rA:32nCCCNCCONCNCCSCCONCCCCCNCCOCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s11;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s4;d25;s25;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N5O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9473 |
Area: | 685.157 |
Solvation: | -6.18161 |
Coulombic: | -67.0805 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 451.543 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.76 |
LogP (Chemaxon): | 2.16 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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