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Chemical ID: 6004044
Chemical ID:
6004044
Name [?]:
2-methoxy-N-[2-methyl-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)Nc1nnc(s1)c2ccccc2)NC(=O)c3ccccc3OC
InChi [?]:
InChI=1/C21H22N4O3S/c1-13(2)17(22-18(26)15-11-7-8-12-16(15)28-3)19(27)23-21-25-24-20(29-21)14-9-5-4-6-10-14/h4-13,17H,1-3H3,(H,22,26)(H,23,25,27)
InChi Info:
AuxInfo=1/1/N:1,3,29,16,15,17,24,25,14,18,23,26,2,13,22,27,4,20,5,11,8,19,7,10,9,21,6,28,12/E:(1,2)(5,6)(9,10)/rA:29cCCCCCONCNNCSCCCCCCNCOCCCCCCOC/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;s8s11;s11;s13;d14;s15;d16;d13s17;s4;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7912 |
Area: | 638.914 |
Solvation: | -5.18162 |
Coulombic: | -56.1399 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 410.491 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.45 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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