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Chemical ID: 5367224
Chemical ID:
5367224
Name [?]:
1-azepan-1-yl-2-(4-phenylthiazol-2-yl)sulfanyl-ethanone
SMILES [?]:
c1ccc(cc1)c2csc(n2)SCC(=O)N3CCCCCC3
InChi [?]:
InChI=1/C17H20N2OS2/c20-16(19-10-6-1-2-7-11-19)13-22-17-18-15(12-21-17)14-8-4-3-5-9-14/h3-5,8-9,12H,1-2,6-7,10-11,13H2
InChi Info:
AuxInfo=1/0/N:19,20,1,2,6,18,21,3,5,17,22,8,13,4,7,14,10,11,16,15,9,12/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:22nCCCCCCCCSCNSCCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s10;s12;s13;d14;s14;s16;s17;s18;s19;s20;s16s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N2OS2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7323 |
Area: | 538.052 |
Solvation: | -2.71898 |
Coulombic: | -23.8361 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 332.486 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.5 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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