Chemical ID: 5914844

COc1ccc(cc1OC)CCN(Cc2cccs2)C(=O)CN(C3CCCCC3)C(=O)c4ccccc4
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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