Chemical ID: 5992399

CCC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)N(C)C)NC(=O)C(C)(C)C
Chemical ID:
5992399
Name [?]:
N-[5-(4-dimethylaminophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methyl-pentanamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)N(C)C)NC(=O)C(C)(C)C
InChi [?]:
InChI=1/C21H31N5O2S/c1-8-13(2)16(22-19(28)21(3,4)5)17(27)23-20-25-24-18(29-20)14-9-11-15(12-10-14)26(6)7/h9-13,16H,8H2,1-7H3,(H,22,28)(H,23,25,27)
InChi Info:
AuxInfo=1/1/N:1,4,27,28,29,21,22,2,15,19,16,18,3,14,17,5,6,12,24,9,26,23,8,11,10,20,7,25,13/E:(3,4,5)(6,7)(9,10)(11,12)/rA:29cCCCCCCONCNNCSCCCCCCNCCNCOCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s17;s20;s20;s5;s23;d24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H31N5O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:2
ZAP Information [?]
Total:12.974
Area:666.129
Solvation:-3.67925
Coulombic:-54.2086
Bond Count [?]
All:30
Single:23
Double:7
Rotors:10
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:417.569
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.34
LogP (Chemaxon):4.44

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