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Chemical ID: 5920795
Chemical ID:
5920795
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-cyclopropyl-cyclopentanecarboxamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C4CC4)C(=O)C5CCCC5
InChi [?]:
InChI=1/C25H30N2O4S/c1-17-10-11-32-23(17)14-26(13-18-6-9-21-22(12-18)31-16-30-21)24(28)15-27(20-7-8-20)25(29)19-4-2-3-5-19/h6,9-12,19-20H,2-5,7-8,13-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,30,31,29,32,11,24,25,12,3,4,15,9,7,21,17,2,10,28,23,13,14,6,19,26,8,22,20,27,18,16,5/E:(2,3)(4,5)(7,8)/rA:32nCCCCSCCNCCCCCCCOCOCOCNCCCCOCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;s23s24;s22;d26;s26;s28;s29;s30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N2O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0653 |
Area: | 652.759 |
Solvation: | -5.25366 |
Coulombic: | -49.8229 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 454.583 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.44 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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