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Chemical ID: 6000945
Chemical ID:
6000945
Name [?]:
N-butyl-N-[(4-methylthiazol-2-yl)carbamoylmethyl]naphthalene-2-carboxamide
SMILES [?]:
CCCCN(CC(=O)Nc1nc(cs1)C)C(=O)c2ccc3ccccc3c2
InChi [?]:
InChI=1/C21H23N3O2S/c1-3-4-11-24(13-19(25)23-21-22-15(2)14-27-21)20(26)18-10-9-16-7-5-6-8-17(16)12-18/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,15,2,3,23,24,22,25,20,19,4,27,6,13,12,21,26,18,7,16,10,11,9,5,8,17,14/rA:27nCCCCNCCONCNCCSCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s12;s5;d16;s16;s18;d19;s20;s21;d22;s23;d24;d21s25;d18s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4243 |
Area: | 608.241 |
Solvation: | -3.78169 |
Coulombic: | -44.6305 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.492 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.04 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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