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Chemical ID: 3988122
Chemical ID:
3988122
Name [?]:
N-cyclooctyl-2-pyrrolidin-2-yl-thiazole-4-carboxamide
SMILES [?]:
c1c(nc(s1)C2CCCN2)C(=O)NC3CCCCCCC3
InChi [?]:
InChI=1/C16H25N3OS/c20-15(18-12-7-4-2-1-3-5-8-12)14-11-21-16(19-14)13-9-6-10-17-13/h11-13,17H,1-10H2,(H,18,20)
InChi Info:
AuxInfo=1/1/N:18,17,19,16,20,8,15,21,7,9,1,14,6,2,11,4,10,13,3,12,5/E:(2,3)(4,5)(7,8)/rA:21cCCNCSCCCCNCONCCCCCCCC/rB:d1;s2;d3;s1s4;s4;s6;s7;s8;s6s9;s2;d11;s11;s13;s14;s15;s16;s17;s18;s19;s14s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H25N3OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.002 |
Area: | 506.868 |
Solvation: | -1.66965 |
Coulombic: | -38.6676 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 307.455 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.04 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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