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Chemical ID: 6023174
Chemical ID:
6023174
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-(tetrahydrofuran-2-ylmethyl)benzamide
SMILES [?]:
c1ccc(cc1)C(=O)N(CC2CCCO2)CC(=O)N(Cc3ccc4c(c3)OCO4)Cc5cccs5
InChi [?]:
InChI=1/C27H28N2O5S/c30-26(18-29(16-22-8-4-12-32-22)27(31)21-6-2-1-3-7-21)28(17-23-9-5-13-35-23)15-20-10-11-24-25(14-20)34-19-33-24/h1-3,5-7,9-11,13-14,22H,4,8,12,15-19H2
InChi Info:
AuxInfo=1/0/N:1,2,6,13,33,3,5,12,32,22,23,14,34,26,20,10,30,16,28,21,4,11,31,24,25,17,7,19,9,18,8,15,29,27,35/E:(2,3)(6,7)/rA:35cCCCCCCCONCCCCCOCCONCCCCCCCOCOCCCCCS/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s13;s11s14;s9;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s24s28;s19;s30;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O5S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0888 |
Area: | 675.351 |
Solvation: | -5.79496 |
Coulombic: | -60.9443 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 492.588 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.47 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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