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Chemical ID: 6023190
Chemical ID:
6023190
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-(tetrahydrofuran-2-ylmethyl)hexanamide
SMILES [?]:
CCCCCC(=O)N(CC1CCCO1)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4
InChi [?]:
InChI=1/C26H34N2O5S/c1-2-3-4-9-25(29)28(16-21-7-5-12-31-21)18-26(30)27(17-22-8-6-13-34-22)15-20-10-11-23-24(14-20)33-19-32-23/h6,8,10-11,13-14,21H,2-5,7,9,12,15-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,12,32,11,31,5,21,22,13,33,25,19,9,29,15,27,20,10,30,23,24,6,16,18,8,7,17,14,28,26,34/rA:34cCCCCCCONCCCCCOCCONCCCCCCCOCOCCCCCS/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s12;s10s13;s8;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;s18;s29;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H34N2O5S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0623 |
Area: | 745.405 |
Solvation: | -6.57278 |
Coulombic: | -57.8611 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 486.625 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.72 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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