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Chemical ID: 6004042
Chemical ID:
6004042
Name [?]:
3-methyl-N-[2-methyl-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]propyl]-butanamide
SMILES [?]:
CC(C)CC(=O)NC(C(C)C)C(=O)Nc1nnc(s1)c2ccccc2
InChi [?]:
InChI=1/C18H24N4O2S/c1-11(2)10-14(23)19-15(12(3)4)16(24)20-18-22-21-17(25-18)13-8-6-5-7-9-13/h5-9,11-12,15H,10H2,1-4H3,(H,19,23)(H,20,22,24)
InChi Info:
AuxInfo=1/1/N:1,3,10,11,23,22,24,21,25,4,2,9,20,5,8,12,18,15,7,14,17,16,6,13,19/E:(1,2)(3,4)(6,7)(8,9)/rA:25cCCCCCONCCCCCONCNNCSCCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s9;s8;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24N4O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5332 |
Area: | 592.384 |
Solvation: | -3.27645 |
Coulombic: | -48.1698 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 360.475 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.15 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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