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Chemical ID: 6023528
Chemical ID:
6023528
Name [?]:
N-cyclopropyl-N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-2,2-dimethyl-propanamide
SMILES [?]:
CC(C)(C)C(=O)N(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C3CC3
InChi [?]:
InChI=1/C22H27FN2O2S/c1-22(2,3)21(27)25(18-10-11-18)15-20(26)24(14-19-5-4-12-28-19)13-16-6-8-17(23)9-7-16/h4-9,12,18H,10-11,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,23,22,14,18,15,17,27,28,24,12,20,8,13,16,26,21,9,5,2,19,11,7,10,6,25/E:(1,2,3)(6,7)(8,9)(10,11)/rA:28nCCCCCONCCONCCCCCCCFCCCCCSCCC/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s11;s20;d21;s22;d23;s21s24;s7;s26;s26s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27FN2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3035 |
Area: | 587.671 |
Solvation: | -4.38827 |
Coulombic: | -38.4196 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 402.526 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.1 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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