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Chemical ID: 6024925
Chemical ID:
6024925
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(tetrahydrofuran-2-ylmethyl)benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CC3CCCO3)C(=O)c4ccccc4
InChi [?]:
InChI=1/C27H29FN2O3S/c1-20-13-15-34-25(20)18-29(16-21-9-11-23(28)12-10-21)26(31)19-30(17-24-8-5-14-33-24)27(32)22-6-3-2-4-7-22/h2-4,6-7,9-13,15,24H,5,8,14,16-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,32,31,33,24,30,34,23,11,15,12,14,3,25,4,9,21,7,19,2,10,29,13,22,6,17,27,16,8,20,18,28,26,5/E:(3,4)(6,7)(9,10)(11,12)/rA:34cCCCCSCCNCCCCCCCFCOCNCCCCCOCOCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s22;s23;s24;s22s25;s20;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29FN2O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1272 |
Area: | 651.244 |
Solvation: | -6.15387 |
Coulombic: | -47.2148 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 480.595 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.02 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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