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Chemical ID: 3914572
Chemical ID:
3914572
Name [?]:
N-[cyclohexylcarbamoyl-(3,4-dimethoxyphenyl)-methyl]-N-(2-thienylmethyl)thiophene-2-carboxamide
SMILES [?]:
COc1ccc(cc1OC)C(C(=O)NC2CCCCC2)N(Cc3cccs3)C(=O)c4cccs4
InChi [?]:
InChI=1/C26H30N2O4S2/c1-31-21-13-12-18(16-22(21)32-2)24(25(29)27-19-8-4-3-5-9-19)28(17-20-10-6-14-33-20)26(30)23-11-7-15-34-23/h6-7,10-16,19,24H,3-5,8-9,17H2,1-2H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,10,18,17,19,25,32,16,20,24,31,5,4,26,33,7,22,6,15,23,3,8,30,11,12,28,14,21,13,29,2,9,27,34/E:(4,5)(8,9)/rA:34cCOCCCCCCOCCCONCCCCCCNCCCCCSCOCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;s14;s15;s16;s17;s18;s15s19;s11;s21;s22;d23;s24;d25;s23s26;s21;d28;s28;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30N2O4S2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5665 |
Area: | 673.674 |
Solvation: | -6.27531 |
Coulombic: | -56.2327 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 498.659 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.5 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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