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Chemical ID: 5915764
Chemical ID:
5915764
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-(tetrahydrofuran-2-ylmethyl)cyclohexanecarboxamide
SMILES [?]:
c1ccc(cc1)CN(Cc2cccs2)C(=O)CN(CC3CCCO3)C(=O)C4CCCCC4
InChi [?]:
InChI=1/C26H34N2O3S/c29-25(27(19-24-14-8-16-32-24)17-21-9-3-1-4-10-21)20-28(18-23-13-7-15-31-23)26(30)22-11-5-2-6-12-22/h1,3-4,8-10,14,16,22-23H,2,5-7,11-13,15,17-20H2
InChi Info:
AuxInfo=1/0/N:1,30,2,6,29,31,22,12,3,5,28,32,21,11,23,13,7,19,9,17,4,27,20,10,15,25,8,18,16,26,24,14/E:(3,4)(5,6)(9,10)(11,12)/rA:32cCCCCCCCNCCCCCSCOCNCCCCCOCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;s10s13;s8;d15;s15;s17;s18;s19;s20;s21;s22;s20s23;s18;d25;s25;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H34N2O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.878 |
Area: | 660.427 |
Solvation: | -5.63267 |
Coulombic: | -41.8592 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 454.626 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.91 |
LogP (Chemaxon): | 3.71 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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