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Chemical ID: 5915655
Chemical ID:
5915655
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-4-pentyl-N-propyl-benzamide
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(CCC)CC(=O)N(Cc2ccccc2)Cc3cccs3
InChi [?]:
InChI=1/C29H36N2O2S/c1-3-5-7-11-24-15-17-26(18-16-24)29(33)30(19-4-2)23-28(32)31(22-27-14-10-20-34-27)21-25-12-8-6-9-13-25/h6,8-10,12-18,20H,3-5,7,11,19,21-23H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,16,3,26,4,25,27,32,5,24,28,31,7,11,8,10,15,33,22,29,18,6,23,9,30,19,12,14,21,20,13,34/E:(8,9)(12,13)(15,16)(17,18)/rA:34nCCCCCCCCCCCCONCCCCCONCCCCCCCCCCCCS/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s14;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s21;s29;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H36N2O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.3921 |
Area: | 714.703 |
Solvation: | -3.47546 |
Coulombic: | -39.1551 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 476.674 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.75 |
LogP (Chemaxon): | 6.19 |
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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