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Chemical ID: 5916368
Chemical ID:
5916368
Name [?]:
N-[[benzyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-4-butyl-N-propyl-benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CCC)CC(=O)N(Cc2ccccc2)Cc3ccc(s3)C
InChi [?]:
InChI=1/C29H36N2O2S/c1-4-6-10-24-14-16-26(17-15-24)29(33)30(19-5-2)22-28(32)31(20-25-11-8-7-9-12-25)21-27-18-13-23(3)34-27/h7-9,11-18H,4-6,10,19-22H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,34,2,15,3,25,24,26,4,23,27,31,6,10,7,9,30,14,21,28,17,32,5,22,8,29,18,11,13,20,19,12,33/E:(8,9)(11,12)(14,15)(16,17)/rA:34nCCCCCCCCCCCONCCCCCONCCCCCCCCCCCCSC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s13;s17;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s20;s28;d29;s30;d31;s29s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H36N2O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0952 |
Area: | 699.51 |
Solvation: | -3.39251 |
Coulombic: | -38.7916 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 476.674 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.04 |
LogP (Chemaxon): | 5.79 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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