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Chemical ID: 6000909
Chemical ID:
6000909
Name [?]:
4-butyl-N-isopropyl-N-[(4-methylthiazol-2-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)C)C(C)C
InChi [?]:
InChI=1/C20H27N3O2S/c1-5-6-7-16-8-10-17(11-9-16)19(25)23(14(2)3)12-18(24)22-20-21-15(4)13-26-20/h8-11,13-14H,5-7,12H2,1-4H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,25,26,23,2,3,4,6,10,7,9,14,21,24,20,5,8,15,11,18,19,17,13,16,12,22/E:(2,3)(8,9)(10,11)/rA:26nCCCCCCCCCCCONCCONCNCCSCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s15;s17;d18;s19;d20;s18s21;s20;s13;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27N3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7266 |
Area: | 607.321 |
Solvation: | -3.45641 |
Coulombic: | -44.376 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 373.513 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.35 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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