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Chemical ID: 5941605
Chemical ID:
5941605
Name [?]:
3,3-dimethyl-N-[3-[2-(1-piperidyl)thiazol-4-yl]phenyl]-butanamide
SMILES [?]:
CC(C)(C)CC(=O)Nc1cccc(c1)c2csc(n2)N3CCCCC3
InChi [?]:
InChI=1/C20H27N3OS/c1-20(2,3)13-18(24)21-16-9-7-8-15(12-16)17-14-25-19(22-17)23-10-5-4-6-11-23/h7-9,12,14H,4-6,10-11,13H2,1-3H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,23,22,24,11,12,10,21,25,14,5,16,13,9,15,6,18,2,8,19,20,7,17/E:(1,2,3)(5,6)(10,11)/rA:25nCCCCCCONCCCCCCCCSCNNCCCCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;d15;s16;s17;s15d18;s18;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27N3OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.659 |
Area: | 578.949 |
Solvation: | -2.81473 |
Coulombic: | -34.0838 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 357.514 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.12 |
LogP (Chemaxon): | 5.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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