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Chemical ID: 5914844
Chemical ID:
5914844
Name [?]:
N-cyclohexyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]benzamide
SMILES [?]:
COc1ccc(cc1OC)CCN(Cc2cccs2)C(=O)CN(C3CCCCC3)C(=O)c4ccccc4
InChi [?]:
InChI=1/C30H36N2O4S/c1-35-27-16-15-23(20-28(27)36-2)17-18-31(21-26-14-9-19-37-26)29(33)22-32(25-12-7-4-8-13-25)30(34)24-10-5-3-6-11-24/h3,5-6,9-11,14-16,19-20,25H,4,7-8,12-13,17-18,21-22H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,35,27,34,36,26,28,17,33,37,25,29,16,5,4,11,12,18,7,14,22,6,32,24,15,3,8,20,30,13,23,21,31,2,9,19/E:(5,6)(7,8)(10,11)(12,13)/rA:37nCOCCCCCCOCCCNCCCCCSCOCNCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;d15;s16;d17;s15s18;s13;d20;s20;s22;s23;s24;s25;s26;s27;s24s28;s23;d30;s30;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H36N2O4S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4551 |
Area: | 774.263 |
Solvation: | -7.9015 |
Coulombic: | -50.0949 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 520.684 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.91 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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