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Chemical ID: 6022979
Chemical ID:
6022979
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-cyclopropyl-3,3-dimethyl-butanamide
SMILES [?]:
CC(C)(C)CC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C4CC4
InChi [?]:
InChI=1/C24H30N2O4S/c1-24(2,3)12-22(27)26(18-7-8-18)15-23(28)25(14-19-5-4-10-31-19)13-17-6-9-20-21(11-17)30-16-29-20/h4-6,9-11,18H,7-8,12-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,26,25,15,30,31,16,27,19,5,13,23,9,21,14,29,24,17,18,6,10,2,12,8,7,11,22,20,28/E:(1,2,3)(7,8)/rA:31nCCCCCCONCCONCCCCCCCOCOCCCCCSCCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s12;s23;d24;s25;d26;s24s27;s8;s29;s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30N2O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2481 |
Area: | 648.272 |
Solvation: | -4.95865 |
Coulombic: | -50.1682 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.572 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.88 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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