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Chemical ID: 5984014
Chemical ID:
5984014
Name [?]:
2-cyclopropylcarbonylamino-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-pentanamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)OC)NC(=O)C3CC3
InChi [?]:
InChI=1/C19H24N4O3S/c1-4-11(2)15(20-16(24)12-8-9-12)17(25)21-19-23-22-18(27-19)13-6-5-7-14(10-13)26-3/h5-7,10-12,15H,4,8-9H2,1-3H3,(H,20,24)(H,21,23,25)
InChi Info:
AuxInfo=1/1/N:1,4,21,2,16,15,17,26,27,19,3,25,14,18,5,23,6,12,9,22,8,11,10,24,7,20,13/E:(8,9)/rA:27cCCCCCCONCNNCSCCCCCCOCNCOCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s20;s5;s22;d23;s23;s25;s25s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H24N4O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.965 |
Area: | 627.436 |
Solvation: | -4.72091 |
Coulombic: | -54.0842 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 388.485 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.51 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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