Chemical ID: 6004110

Cc1cccc(c1)c2nnc(s2)NC(=O)C(C(C)C)NC(=O)C34CC5CC(C3)CC(C5)C4
Chemical ID:
6004110
Name [?]:
N-[2-methyl-1-[[5-(m-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]propyl]adamantane-1-carboxamide
SMILES [?]:
Cc1cccc(c1)c2nnc(s2)NC(=O)C(C(C)C)NC(=O)C34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C25H32N4O2S/c1-14(2)20(26-23(31)25-11-16-8-17(12-25)10-18(9-16)13-25)21(30)27-24-29-28-22(32-24)19-6-4-5-15(3)7-19/h4-7,14,16-18,20H,8-13H2,1-3H3,(H,26,31)(H,27,29,30)
InChi Info:
AuxInfo=1/1/N:18,19,1,4,3,5,7,26,29,31,28,24,32,17,2,27,25,30,6,16,14,8,21,11,23,20,13,9,10,15,22,12/E:(1,2)(8,9,10)(11,12,13)(16,17,18)/rA:32cCCCCCCCCNNCSNCOCCCCNCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s17;s16;s20;d21;s21;s23;s24;s25;s26;s23s27;s27;s29;s25s30;s23s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H32N4O2S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:13.6557
Area:670.203
Solvation:-3.09938
Coulombic:-49.3256
Bond Count [?]
All:36
Single:29
Double:7
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:452.613
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:6.21
LogP (Chemaxon):4.91

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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