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Chemical ID: 6023191
Chemical ID:
6023191
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-3,3-dimethyl-N-(tetrahydrofuran-2-ylmethyl)butanamide
SMILES [?]:
CC(C)(C)CC(=O)N(CC1CCCO1)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4
InChi [?]:
InChI=1/C26H34N2O5S/c1-26(2,3)13-24(29)28(15-20-6-4-10-31-20)17-25(30)27(16-21-7-5-11-34-21)14-19-8-9-22-23(12-19)33-18-32-22/h5,7-9,11-12,20H,4,6,10,13-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,12,32,11,31,21,22,13,33,25,5,19,9,29,15,27,20,10,30,23,24,6,16,2,18,8,7,17,14,28,26,34/E:(1,2,3)/rA:34cCCCCCCONCCCCCOCCONCCCCCCCOCOCCCCCS/rB:s1;s2;s2;s2;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: | 11.5435 |
Area: | 718.912 |
Solvation: | -6.42931 |
Coulombic: | -57.8334 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 486.625 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.69 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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