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Chemical ID: 5984013
Chemical ID:
5984013
Name [?]:
N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-butyl]cyclohexanecarboxamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)OC)NC(=O)C3CCCCC3
InChi [?]:
InChI=1/C22H30N4O3S/c1-4-14(2)18(23-19(27)15-9-6-5-7-10-15)20(28)24-22-26-25-21(30-22)16-11-8-12-17(13-16)29-3/h8,11-15,18H,4-7,9-10H2,1-3H3,(H,23,27)(H,24,26,28)
InChi Info:
AuxInfo=1/1/N:1,4,21,2,28,27,29,16,26,30,15,17,19,3,25,14,18,5,23,6,12,9,22,8,11,10,24,7,20,13/E:(6,7)(9,10)/rA:30cCCCCCCONCNNCSCCCCCCOCNCOCCCCCC/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;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30N4O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.1795 |
Area: | 670.671 |
Solvation: | -4.58725 |
Coulombic: | -55.0913 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 430.565 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.21 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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