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Chemical ID: 5913988
Chemical ID:
5913988
Name [?]:
2-ethyl-N-[(4-phenylthiazol-2-yl)carbamoylmethyl]-N-propyl-butanamide
SMILES [?]:
CCCN(CC(=O)Nc1nc(cs1)c2ccccc2)C(=O)C(CC)CC
InChi [?]:
InChI=1/C20H27N3O2S/c1-4-12-23(19(25)15(5-2)6-3)13-18(24)22-20-21-17(14-26-20)16-10-8-7-9-11-16/h7-11,14-15H,4-6,12-13H2,1-3H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,24,26,2,23,25,17,16,18,15,19,3,5,12,22,14,11,6,20,9,10,8,4,7,21,13/E:(2,3)(5,6)(8,9)(10,11)/rA:26nCCCNCCONCNCCSCCCCCCCOCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s11;s14;d15;s16;d17;d14s18;s4;d20;s20;s22;s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27N3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1228 |
Area: | 604.119 |
Solvation: | -3.9802 |
Coulombic: | -43.8459 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 373.513 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.89 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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