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Chemical ID: 6022932
Chemical ID:
6022932
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-isopropyl-cyclopentanecarboxamide
SMILES [?]:
CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)C4CCCC4
InChi [?]:
InChI=1/C24H30N2O4S/c1-17(2)26(24(28)19-6-3-4-7-19)15-23(27)25(14-20-8-5-11-31-20)13-18-9-10-21-22(12-18)30-16-29-21/h5,8-12,17,19H,3-4,6-7,13-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,29,30,22,28,31,21,11,12,23,15,9,19,5,17,2,10,27,20,13,14,6,25,8,4,7,26,18,16,24/E:(1,2)(3,4)(6,7)/rA:31nCCCNCCONCCCCCCCOCOCCCCCSCOCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s4;d25;s25;s27;s28;s29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30N2O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8976 |
Area: | 633.162 |
Solvation: | -4.93146 |
Coulombic: | -50.13 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.572 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.63 |
LogP (Chemaxon): | 3.52 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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