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Chemical ID: 5940742
Chemical ID:
5940742
Name [?]:
2-[[(2-phenylcyclopropyl)carbonyl-propyl-amino]methyl]-N-propyl-thiazole-4-carboxamide
SMILES [?]:
CCCNC(=O)c1csc(n1)CN(CCC)C(=O)C2CC2c3ccccc3
InChi [?]:
InChI=1/C21H27N3O2S/c1-3-10-22-20(25)18-14-27-19(23-18)13-24(11-4-2)21(26)17-12-16(17)15-8-6-5-7-9-15/h5-9,14,16-17H,3-4,10-13H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,16,2,15,25,24,26,23,27,3,14,20,12,8,22,21,19,7,10,5,17,4,11,13,6,18,9/E:(6,7)(8,9)/rA:27cCCCNCOCCSCNCNCCCCOCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;d7;s8;s9;s7d10;s10;s12;s13;s14;s15;s13;d17;s17;s19;s19s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.8929 |
Area: | 604.051 |
Solvation: | -3.20841 |
Coulombic: | -45.8713 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 385.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.64 |
LogP (Chemaxon): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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