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Chemical ID: 6032837
Chemical ID:
6032837
Name [?]:
N-isopropyl-N-[[4-(morpholinocarbonylmethyl)thiazol-2-yl]carbamoylmethyl]benzamide
SMILES [?]:
CC(C)N(CC(=O)Nc1nc(cs1)CC(=O)N2CCOCC2)C(=O)c3ccccc3
InChi [?]:
InChI=1/C21H26N4O4S/c1-15(2)25(20(28)16-6-4-3-5-7-16)13-18(26)23-21-22-17(14-30-21)12-19(27)24-8-10-29-11-9-24/h3-7,14-15H,8-13H2,1-2H3,(H,22,23,26)
InChi Info:
AuxInfo=1/1/N:1,3,28,27,29,26,30,18,22,19,21,14,5,12,2,25,11,6,15,23,9,10,8,17,4,7,16,24,20,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:30nCCCNCCONCNCCSCCONCCOCCCOCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s11;s14;d15;s15;s17;s18;s19;s20;s17s21;s4;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N4O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.017 |
Area: | 635.105 |
Solvation: | -6.86062 |
Coulombic: | -65.2869 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 430.522 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.05 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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