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Chemical ID: 3946440
Chemical ID:
3946440
Name [?]:
N-[(2-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methylcarbamoylmethyl]thiadiazole-4-carboxamide
SMILES [?]:
COc1ccc(cc1)CNC(=O)CN(Cc2ccccc2OC)C(=O)c3csnn3
InChi [?]:
InChI=1/C21H22N4O4S/c1-28-17-9-7-15(8-10-17)11-22-20(26)13-25(21(27)18-14-30-24-23-18)12-16-5-3-4-6-19(16)29-2/h3-10,14H,11-13H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,23,18,19,17,20,5,7,4,8,9,15,13,27,6,16,3,26,21,11,24,10,30,29,14,12,25,2,22,28/E:(7,8)(9,10)/rA:30nCOCCCCCCCNCOCNCCCCCCCOCCOCCSNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;s22;s14;d24;s24;d26;s27;s28;s26d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.48239 |
Area: | 637.892 |
Solvation: | -6.46492 |
Coulombic: | -54.3145 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 426.49 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.78 |
LogP (Chemaxon): | 1.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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