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Chemical ID: 6023185
Chemical ID:
6023185
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-(tetrahydrofuran-2-ylmethyl)cyclohexanecarboxamide
SMILES [?]:
c1cc(sc1)CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC4CCCO4)C(=O)C5CCCCC5
InChi [?]:
InChI=1/C27H34N2O5S/c30-26(18-29(16-22-8-4-12-32-22)27(31)21-6-2-1-3-7-21)28(17-23-9-5-13-35-23)15-20-10-11-24-25(14-20)34-19-33-24/h5,9-11,13-14,21-22H,1-4,6-8,12,15-19H2
InChi Info:
AuxInfo=1/0/N:33,32,34,25,1,31,35,24,2,10,11,26,5,14,8,22,6,20,16,9,30,23,3,12,13,18,28,7,21,19,29,27,17,15,4/E:(2,3)(6,7)/rA:35cCCCSCCNCCCCCCCOCOCOCNCCCCCOCOCCCCCC/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s12s16;s7;d18;s18;s20;s21;s22;s23;s24;s25;s23s26;s21;d28;s28;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O5S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2923 |
Area: | 699.313 |
Solvation: | -7.19049 |
Coulombic: | -56.7211 |
Bond Count [?]
All: | 39 |
Single: | 32 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 498.635 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.67 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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