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Chemical ID: 5915854
Chemical ID:
5915854
Name [?]:
N-allyl-N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]cyclobutanecarboxamide
SMILES [?]:
C=CCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)C3CCC3
InChi [?]:
InChI=1/C22H26N2O2S/c1-2-13-23(22(26)19-10-6-11-19)17-21(25)24(16-20-12-7-14-27-20)15-18-8-4-3-5-9-18/h2-5,7-9,12,14,19H,1,6,10-11,13,15-17H2
InChi Info:
AuxInfo=1/0/N:1,2,13,12,14,26,19,11,15,25,27,18,3,20,9,16,5,10,24,17,6,22,4,8,7,23,21/E:(4,5)(8,9)(10,11)/rA:27nCCCNCCONCCCCCCCCCCCCSCOCCCC/rB:d1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;s16;d17;s18;d19;s17s20;s4;d22;s22;s24;s25;s24s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3676 |
Area: | 598.517 |
Solvation: | -3.59527 |
Coulombic: | -36.6967 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 382.52 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.04 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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