Chemical ID: 6004696

Cc1ccc(cc1)c2nnc(s2)NC(=O)C(C(C)C)NC(=O)Nc3ccc(cc3)C
Chemical ID:
6004696
Name [?]:
3-methyl-2-(p-tolylcarbamoylamino)-N-[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]-butanamide
SMILES [?]:
Cc1ccc(cc1)c2nnc(s2)NC(=O)C(C(C)C)NC(=O)Nc3ccc(cc3)C
InChi [?]:
InChI=1/C22H25N5O2S/c1-13(2)18(24-21(29)23-17-11-7-15(4)8-12-17)19(28)25-22-27-26-20(30-22)16-9-5-14(3)6-10-16/h5-13,18H,1-4H3,(H2,23,24,29)(H,25,27,28)
InChi Info:
AuxInfo=1/1/N:18,19,1,30,3,7,26,28,4,6,25,29,17,2,27,5,24,16,14,8,21,11,23,20,13,9,10,15,22,12/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:30cCCCCCCCCNNCSNCOCCCCNCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s17;s16;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H25N5O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:13.2716
Area:670.481
Solvation:-3.49042
Coulombic:-62.1875
Bond Count [?]
All:32
Single:22
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:423.532
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:4.9
LogP (Chemaxon):4.99

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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