Chemical ID: 7355532

Cc1ccc(cc1C)Sc2c(cccn2)C(=O)NCCC34CC5CC(C3)CC(C5)C4
Chemical ID:
7355532
Name [?]:
N-[2-(1-adamantyl)ethyl]-2-(3,4-dimethylphenyl)sulfanyl-pyridine-3-carboxamide
SMILES [?]:
Cc1ccc(cc1C)Sc2c(cccn2)C(=O)NCCC34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C26H32N2OS/c1-17-5-6-22(10-18(17)2)30-25-23(4-3-8-28-25)24(29)27-9-7-26-14-19-11-20(15-26)13-21(12-19)16-26/h3-6,8,10,19-21H,7,9,11-16H2,1-2H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,8,13,12,3,4,20,14,19,6,24,27,29,26,22,30,2,7,25,23,28,5,11,16,10,21,18,15,17,9/E:(11,12,13)(14,15,16)(19,20,21)/rA:30nCCCCCCCCSCCCCCNCONCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s12;d13;d10s14;s11;d16;s16;s18;s19;s20;s21;s22;s23;s24;s21s25;s25;s27;s23s28;s21s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H32N2OS
All Atoms:62
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:13.5047
Area:641.402
Solvation:-2.53035
Coulombic:-29.7236
Bond Count [?]
All:34
Single:27
Double:7
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:420.611
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.74
LogP (Chemaxon):6.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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