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Chemical ID: 5921144
Chemical ID:
5921144
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(2-methylbutyl)cyclopropanecarboxamide
SMILES [?]:
CCC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3c(ccs3)C)C(=O)C4CC4
InChi [?]:
InChI=1/C25H32N2O4S/c1-4-17(2)12-27(25(29)20-6-7-20)15-24(28)26(14-23-18(3)9-10-32-23)13-19-5-8-21-22(11-19)31-16-30-21/h5,8-11,17,20H,4,6-7,12-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,27,2,13,31,32,14,24,25,17,5,11,21,7,19,3,23,12,30,15,16,22,8,28,10,6,9,29,20,18,26/E:(6,7)/rA:32cCCCCCNCCONCCCCCCCOCOCCCCCSCCOCCC/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s10;s21;d22;s23;d24;s22s25;s23;s6;d28;s28;s30;s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H32N2O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9502 |
Area: | 675.382 |
Solvation: | -4.93436 |
Coulombic: | -50.6289 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 456.599 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.4 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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