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Chemical ID: 5939948
Chemical ID:
5939948
Name [?]:
N-[4-(2-ethylaminothiazol-4-yl)phenyl]-4-hexyl-benzamide
SMILES [?]:
CCCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)c3csc(n3)NCC
InChi [?]:
InChI=1/C24H29N3OS/c1-3-5-6-7-8-18-9-11-20(12-10-18)23(28)26-21-15-13-19(14-16-21)22-17-29-24(27-22)25-4-2/h9-17H,3-8H2,1-2H3,(H,25,27)(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,29,2,28,3,4,5,6,8,12,9,11,18,20,17,21,23,7,19,10,16,22,13,25,27,15,26,14,24/E:(9,10)(11,12)(13,14)(15,16)/rA:29nCCCCCCCCCCCCCONCCCCCCCCSCNNCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;d22;s23;s24;s22d25;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29N3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.0354 |
Area: | 703.886 |
Solvation: | -2.56176 |
Coulombic: | -42.74 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 407.573 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 7.07 |
LogP (Chemaxon): | 6.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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