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Chemical ID: 5921050
Chemical ID:
5921050
Name [?]:
N-[[(4-fluorophenyl)methyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-2-methyl-N-(tetrahydrofuran-2-ylmethyl)propanamide
SMILES [?]:
Cc1ccc(s1)CN(Cc2ccc(cc2)F)C(=O)CN(CC3CCCO3)C(=O)C(C)C
InChi [?]:
InChI=1/C24H31FN2O3S/c1-17(2)24(29)27(14-21-5-4-12-30-21)16-23(28)26(15-22-11-6-18(3)31-22)13-19-7-9-20(25)10-8-19/h6-11,17,21H,4-5,12-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:30,31,1,24,23,3,11,15,12,14,4,25,9,21,7,19,29,2,10,13,22,5,17,27,16,8,20,18,28,26,6/E:(1,2)(7,8)(9,10)/rA:31cCCCCCSCNCCCCCCCFCOCNCCCCCOCOCCC/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;s22s25;s20;d27;s27;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H31FN2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9268 |
Area: | 667.736 |
Solvation: | -5.76661 |
Coulombic: | -45.4696 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 446.579 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.56 |
LogP (Chemaxon): | 3.16 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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