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Chemical ID: 6008614
Chemical ID:
6008614
Name [?]:
N-ethyl-N-[(4-methylthiazol-2-yl)carbamoylmethyl]-4-tert-butyl-benzamide
SMILES [?]:
CCN(CC(=O)Nc1nc(cs1)C)C(=O)c2ccc(cc2)C(C)(C)C
InChi [?]:
InChI=1/C19H25N3O2S/c1-6-22(11-16(23)21-18-20-13(2)12-25-18)17(24)14-7-9-15(10-8-14)19(3,4)5/h7-10,12H,6,11H2,1-5H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,13,23,24,25,2,17,21,18,20,4,11,10,16,19,5,14,8,22,9,7,3,6,15,12/E:(3,4,5)(7,8)(9,10)/rA:25nCCNCCONCNCCSCCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s8s11;s10;s3;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H25N3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.871 |
Area: | 578.439 |
Solvation: | -3.58996 |
Coulombic: | -43.986 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 359.487 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.67 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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