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Chemical ID: 6007539
Chemical ID:
6007539
Name [?]:
N-isopentyl-N-[(5-methylthiazol-2-yl)carbamoylmethyl]-4-pentyl-benzamide
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(CCC(C)C)CC(=O)Nc2ncc(s2)C
InChi [?]:
InChI=1/C23H33N3O2S/c1-5-6-7-8-19-9-11-20(12-10-19)22(28)26(14-13-17(2)3)16-21(27)25-23-24-15-18(4)29-23/h9-12,15,17H,5-8,13-14,16H2,1-4H3,(H,24,25,27)
InChi Info:
AuxInfo=1/1/N:1,18,19,29,2,3,4,5,7,11,8,10,16,15,26,20,17,27,6,9,21,12,24,25,23,14,22,13,28/E:(2,3)(9,10)(11,12)/rA:29nCCCCCCCCCCCCONCCCCCCCONCNCCSC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s17;s17;s14;s20;d21;s21;s23;d24;s25;d26;s24s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H33N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.38 |
Area: | 702.008 |
Solvation: | -4.17019 |
Coulombic: | -44.5188 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 415.593 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.2 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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