Chemical ID: 6004044

CC(C)C(C(=O)Nc1nnc(s1)c2ccccc2)NC(=O)c3ccccc3OC
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

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Descriptor Annotations

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