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Chemical ID: 3940539
Chemical ID:
3940539
Name [?]:
N-[cyclohexylcarbamoyl-(4-fluorophenyl)-methyl]-N-isopentyl-thiadiazole-4-carboxamide
SMILES [?]:
CC(C)CCN(C(c1ccc(cc1)F)C(=O)NC2CCCCC2)C(=O)c3csnn3
InChi [?]:
InChI=1/C22H29FN4O2S/c1-15(2)12-13-27(22(29)19-14-30-26-25-19)20(16-8-10-17(23)11-9-16)21(28)24-18-6-4-3-5-7-18/h8-11,14-15,18,20H,3-7,12-13H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,3,21,20,22,19,23,9,13,10,12,4,5,27,2,8,11,18,26,7,15,24,14,17,30,29,6,16,25,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:30cCCCCCNCCCCCCCFCONCCCCCCCOCCSNN/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s7;d15;s15;s17;s18;s19;s20;s21;s18s22;s6;d24;s24;d26;s27;s28;s26d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29FN4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6159 |
Area: | 618.721 |
Solvation: | -3.85214 |
Coulombic: | -47.1606 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 432.556 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.95 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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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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