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Chemical ID: 5915758
Chemical ID:
5915758
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-2-methyl-N-(tetrahydrofuran-2-ylmethyl)propanamide
SMILES [?]:
CC(C)C(=O)N(CC1CCCO1)CC(=O)N(Cc2ccccc2)Cc3cccs3
InChi [?]:
InChI=1/C23H30N2O3S/c1-18(2)23(27)25(15-20-10-6-12-28-20)17-22(26)24(16-21-11-7-13-29-21)14-19-8-4-3-5-9-19/h3-5,7-9,11,13,18,20H,6,10,12,14-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,21,20,22,10,27,19,23,9,26,11,28,17,7,24,13,2,18,8,25,14,4,16,6,15,5,12,29/E:(1,2)(4,5)(8,9)/rA:29cCCCCONCCCCCOCCONCCCCCCCCCCCCS/rB:s1;s2;s2;d4;s4;s6;s7;s8;s9;s10;s8s11;s6;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s16;s24;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.969 |
Area: | 640.549 |
Solvation: | -5.04477 |
Coulombic: | -42.5228 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 414.562 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.55 |
LogP (Chemaxon): | 3.02 |
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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