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Chemical ID: 5920900
Chemical ID:
5920900
Name [?]:
N-[[(4-fluorophenyl)methyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isopropyl-2-methyl-propanamide
SMILES [?]:
Cc1ccc(s1)CN(Cc2ccc(cc2)F)C(=O)CN(C(C)C)C(=O)C(C)C
InChi [?]:
InChI=1/C22H29FN2O2S/c1-15(2)22(27)25(16(3)4)14-21(26)24(13-20-11-6-17(5)28-20)12-18-7-9-19(23)10-8-18/h6-11,15-16H,12-14H2,1-5H3
InChi Info:
AuxInfo=1/0/N:27,28,22,23,1,3,11,15,12,14,4,9,7,19,26,21,2,10,13,5,17,24,16,8,20,18,25,6/E:(1,2)(3,4)(7,8)(9,10)/rA:28nCCCCCSCNCCCCCCCFCOCNCCCCOCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s21;s20;d24;s24;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29FN2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7622 |
Area: | 611.419 |
Solvation: | -4.52332 |
Coulombic: | -37.4441 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 404.542 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.09 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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