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Chemical ID: 6023180
Chemical ID:
6023180
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-2-methyl-N-(tetrahydrofuran-2-ylmethyl)propanamide
SMILES [?]:
CC(C)C(=O)N(CC1CCCO1)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4
InChi [?]:
InChI=1/C24H30N2O5S/c1-17(2)24(28)26(13-19-5-3-9-29-19)15-23(27)25(14-20-6-4-10-32-20)12-18-7-8-21-22(11-18)31-16-30-21/h4,6-8,10-11,17,19H,3,5,9,12-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,10,30,9,29,19,20,11,31,23,17,7,27,13,25,2,18,8,28,21,22,14,4,16,6,15,5,12,26,24,32/E:(1,2)/rA:32cCCCCONCCCCCOCCONCCCCCCCOCOCCCCCS/rB:s1;s2;s2;d4;s4;s6;s7;s8;s9;s10;s8s11;s6;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;s16;s27;d28;s29;d30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30N2O5S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8614 |
Area: | 666.102 |
Solvation: | -5.79111 |
Coulombic: | -58.1258 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 458.571 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.3 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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