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Chemical ID: 5920788
Chemical ID:
5920788
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-cyclopropyl-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4c(ccs4)C)C5CC5
InChi [?]:
InChI=1/C27H28N2O4S/c1-18-3-6-21(7-4-18)27(31)29(22-8-9-22)16-26(30)28(15-25-19(2)11-12-34-25)14-20-5-10-23-24(13-20)33-17-32-23/h3-7,10-13,22H,8-9,14-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,3,7,17,4,6,33,34,18,28,29,21,15,25,11,23,2,27,16,5,32,19,20,26,12,8,14,10,13,9,24,22,30/E:(3,4)(6,7)(8,9)/rA:34nCCCCCCCCONCCONCCCCCCCOCOCCCCCSCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s14;s25;d26;s27;d28;s26s29;s27;s10;s32;s32s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4524 |
Area: | 649.4 |
Solvation: | -4.78256 |
Coulombic: | -51.9318 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 476.588 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.25 |
LogP (Chemaxon): | 4.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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