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Chemical ID: 3988367
Chemical ID:
3988367
Name [?]:
2-(1-amino-3-methyl-butyl)-N-[(4-chlorophenyl)-phenyl-methyl]-thiazole-4-carboxamide
SMILES [?]:
CC(C)CC(c1nc(cs1)C(=O)NC(c2ccccc2)c3ccc(cc3)Cl)N
InChi [?]:
InChI=1/C22H24ClN3OS/c1-14(2)12-18(24)22-25-19(13-28-22)21(27)26-20(15-6-4-3-5-7-15)16-8-10-17(23)11-9-16/h3-11,13-14,18,20H,12,24H2,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,3,18,17,19,16,20,22,26,23,25,4,9,2,15,21,24,5,8,14,11,6,27,28,7,13,12,10/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:28cCCCCCCNCCSCONCCCCCCCCCCCCCClN/rB:s1;s2;s2;s4;s5;d6;s7;d8;s6s9;s8;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s14;s21;d22;s23;d24;d21s25;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24ClN3OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 14.3183 |
Area: | 663.837 |
Solvation: | -2.27758 |
Coulombic: | -45.5402 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 413.964 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.95 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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