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Chemical ID: 5921019
Chemical ID:
5921019
Name [?]:
N-[[(4-fluorophenyl)methyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-4-methoxy-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2ccc(s2)C)C(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C26H29FN2O3S/c1-4-15-28(26(31)21-8-12-23(32-3)13-9-21)18-25(30)29(17-24-14-5-19(2)33-24)16-20-6-10-22(27)11-7-20/h5-14H,4,15-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,33,2,20,11,15,27,31,12,14,28,30,19,3,9,17,5,21,10,26,13,29,18,6,24,16,4,8,7,25,32,22/E:(6,7)(8,9)(10,11)(12,13)/rA:33nCCCNCCONCCCCCCCFCCCCCSCCOCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;s17;d18;s19;d20;s18s21;s21;s4;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29FN2O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3124 |
Area: | 675.633 |
Solvation: | -5.57842 |
Coulombic: | -47.0617 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 468.585 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.07 |
LogP (Chemaxon): | 4.02 |
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
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Chemical Mix | Source | External ID | Descriptor | Value |
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