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Chemical ID: 5916052
Chemical ID:
5916052
Name [?]:
N-[[benzyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-2-fluoro-N-(2-morpholinoethyl)benzamide
SMILES [?]:
Cc1ccc(s1)CN(Cc2ccccc2)C(=O)CN(CCN3CCOCC3)C(=O)c4ccccc4F
InChi [?]:
InChI=1/C28H32FN3O3S/c1-22-11-12-24(36-22)20-32(19-23-7-3-2-4-8-23)27(33)21-31(14-13-30-15-17-35-18-16-30)28(34)25-9-5-6-10-26(25)29/h2-12H,13-21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,32,33,11,15,31,34,3,4,21,20,23,27,24,26,9,7,18,2,10,5,30,35,16,28,36,22,19,8,17,29,25,6/E:(3,4)(7,8)(15,16)(17,18)/rA:36nCCCCCSCNCCCCCCCCOCNCCNCCOCCCOCCCCCCF/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s21;s22;s23;s24;s25;s22s26;s19;d28;s28;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H32FN3O3S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9883 |
Area: | 712.776 |
Solvation: | -6.8311 |
Coulombic: | -51.8522 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 509.637 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.83 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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