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Chemical ID: 6009136
Chemical ID:
6009136
Name [?]:
N-(3-dimethylaminopropyl)-4-pentyl-N-(thiazol-2-ylcarbamoylmethyl)benzamide
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(CCCN(C)C)CC(=O)Nc2nccs2
InChi [?]:
InChI=1/C22H32N4O2S/c1-4-5-6-8-18-9-11-19(12-10-18)21(28)26(15-7-14-25(2)3)17-20(27)24-22-23-13-16-29-22/h9-13,16H,4-8,14-15,17H2,1-3H3,(H,23,24,27)
InChi Info:
AuxInfo=1/1/N:1,19,20,2,3,4,16,5,7,11,8,10,27,17,15,28,21,6,9,22,12,25,26,24,18,14,23,13,29/E:(2,3)(9,10)(11,12)/rA:29nCCCCCCCCCCCCONCCCNCCCCONCNCCS/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s17;s18;s18;s14;s21;d22;s22;s24;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H32N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8622 |
Area: | 700.324 |
Solvation: | -4.64586 |
Coulombic: | -48.5805 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 416.581 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.7 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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