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Chemical ID: 6024829
Chemical ID:
6024829
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3,5-dimethoxy-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(=O)c3cc(cc(c3)OC)OC
InChi [?]:
InChI=1/C27H31FN2O4S/c1-5-11-29(27(32)21-13-23(33-3)15-24(14-21)34-4)18-26(31)30(17-25-19(2)10-12-35-25)16-20-6-8-22(28)9-7-20/h6-10,12-15H,5,11,16-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,23,33,35,2,11,15,12,14,20,3,21,31,27,29,9,17,5,19,10,26,13,30,28,18,6,24,16,4,8,7,25,32,34,22/E:(3,4)(6,7)(8,9)(13,14)(23,24)(33,34)/rA:35nCCCNCCONCCCCCCCFCCCCCSCCOCCCCCCOCOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;s17;d18;s19;d20;s18s21;s19;s4;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s28;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31FN2O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1278 |
Area: | 668.728 |
Solvation: | -6.5904 |
Coulombic: | -52.6914 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 498.611 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.28 |
LogP (Chemaxon): | 4.24 |
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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