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Chemical ID: 6158217
Chemical ID:
6158217
Name [?]:
3-(2-methylpropanoylamino)-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)benzamide
SMILES [?]:
CC(C)C(=O)Nc1cccc(c1)C(=O)Nc2nc3c(s2)CCCC3
InChi [?]:
InChI=1/C18H21N3O2S/c1-11(2)16(22)19-13-7-5-6-12(10-13)17(23)21-18-20-14-8-3-4-9-15(14)24-18/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,19,22)(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,3,23,22,9,10,8,24,21,12,2,11,7,18,19,4,13,16,6,17,15,5,14,20/E:(1,2)/rA:24nCCCCONCCCCCCCONCNCCSCCCC/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;s22;s18s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N3O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1076 |
Area: | 554.586 |
Solvation: | -3.757 |
Coulombic: | -46.3278 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 343.444 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.93 |
LogP (Chemaxon): | 3.64 |
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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