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Chemical ID: 5920738
Chemical ID:
5920738
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-3,3-dimethyl-butanamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC(C)C)C(=O)CC(C)(C)C
InChi [?]:
InChI=1/C26H36N2O4S/c1-18(2)13-27(24(29)12-26(4,5)6)16-25(30)28(15-23-19(3)9-10-33-23)14-20-7-8-21-22(11-20)32-17-31-21/h7-11,18H,12-17H2,1-6H3
InChi Info:
AuxInfo=1/0/N:25,26,1,31,32,33,11,12,3,4,15,29,23,9,7,21,17,24,2,10,13,14,6,27,19,30,22,8,28,20,18,16,5/E:(1,2)(4,5,6)/rA:33nCCCCSCCNCCCCCCCOCOCOCNCCCCCOCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;s24;s24;s22;d27;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H36N2O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3844 |
Area: | 702.138 |
Solvation: | -5.16907 |
Coulombic: | -50.6221 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 472.641 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.56 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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