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Chemical ID: 5921035
Chemical ID:
5921035
Name [?]:
N-[[(4-fluorophenyl)methyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(3-methoxypropyl)acetamide
SMILES [?]:
Cc1ccc(s1)CN(Cc2ccc(cc2)F)C(=O)CN(CCCOC)C(=O)C
InChi [?]:
InChI=1/C21H27FN2O3S/c1-16-5-10-20(28-16)14-24(13-18-6-8-19(22)9-7-18)21(26)15-23(17(2)25)11-4-12-27-3/h5-10H,4,11-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,25,22,3,11,15,12,14,4,21,23,9,7,19,2,26,10,13,5,17,16,20,8,27,18,24,6/E:(6,7)(8,9)/rA:28nCCCCCSCNCCCCCCCFCOCNCCCOCCOC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s22;s23;s24;s20;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27FN2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.94265 |
Area: | 644.904 |
Solvation: | -6.17994 |
Coulombic: | -43.905 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 406.515 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.83 |
LogP (Chemaxon): | 1.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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