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Chemical ID: 6023864
Chemical ID:
6023864
Name [?]:
N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-N-(tetrahydrofuran-2-ylmethyl)naphthalene-2-carboxamide
SMILES [?]:
c1ccc2cc(ccc2c1)C(=O)N(CC3CCCO3)CC(=O)N(Cc4ccc(cc4)F)Cc5cccs5
InChi [?]:
InChI=1/C30H29FN2O3S/c31-26-13-9-22(10-14-26)18-32(20-28-8-4-16-37-28)29(34)21-33(19-27-7-3-15-36-27)30(35)25-12-11-23-5-1-2-6-24(23)17-25/h1-2,4-6,8-14,16-17,27H,3,7,15,18-21H2
InChi Info:
AuxInfo=1/0/N:1,2,17,35,10,3,16,34,26,30,8,7,27,29,18,36,5,24,14,32,20,25,9,4,6,28,15,33,21,11,31,23,13,22,12,19,37/E:(9,10)(13,14)/rA:37cCCCCCCCCCCCONCCCCCOCCONCCCCCCCFCCCCCS/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;d11;s11;s13;s14;s15;s16;s17;s15s18;s13;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;s23;s32;d33;s34;d35;s33s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H29FN2O3S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0407 |
Area: | 691.981 |
Solvation: | -5.25882 |
Coulombic: | -49.6786 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 516.627 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.15 |
LogP (Chemaxon): | 4.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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