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Chemical ID: 5992399
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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