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Chemical ID: 6027212
Chemical ID:
6027212
Name [?]:
N-benzyl-2-(ethylcarbamoyl-sec-butyl-amino)-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(=O)NCC
InChi [?]:
InChI=1/C22H31N3O2S/c1-5-18(4)25(22(27)23-6-2)16-21(26)24(14-19-10-8-7-9-11-19)15-20-17(3)12-13-28-20/h7-13,18H,5-6,14-16H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,28,23,4,2,27,14,13,15,12,16,20,21,10,17,6,19,3,11,18,7,24,26,9,5,8,25,22/E:(8,9)(10,11)/rA:28cCCCCNCCONCCCCCCCCCCCCSCCONCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s19;s5;d24;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1991 |
Area: | 620.476 |
Solvation: | -3.31279 |
Coulombic: | -49.5221 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 401.567 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.1 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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