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Chemical ID: 5940865
Chemical ID:
5940865
Name [?]:
2-[[(3-chloro-2,2-dimethyl-propanoyl)-isobutyl-amino]methyl]-N-isobutyl-thiazole-4-carboxamide
SMILES [?]:
CC(C)CNC(=O)c1csc(n1)CN(CC(C)C)C(=O)C(C)(C)CCl
InChi [?]:
InChI=1/C18H30ClN3O2S/c1-12(2)7-20-16(23)14-10-25-15(21-14)9-22(8-13(3)4)17(24)18(5,6)11-19/h10,12-13H,7-9,11H2,1-6H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,3,17,18,22,23,4,15,13,9,24,2,16,8,11,6,19,21,25,5,12,14,7,20,10/E:(1,2)(3,4)(5,6)/rA:25nCCCCNCOCCSCNCNCCCCCOCCCCCl/rB:s1;s2;s2;s4;s5;d6;s6;d8;s9;s10;s8d11;s11;s13;s14;s15;s16;s16;s14;d19;s19;s21;s21;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H30ClN3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8666 |
Area: | 614.854 |
Solvation: | -2.50474 |
Coulombic: | -46.8359 |
Bond Count [?]
All: | 25 |
Single: | 21 |
Double: | 4 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 387.969 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.74 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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