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Chemical ID: 5915849
Chemical ID:
5915849
Name [?]:
N-allyl-N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]cyclopentanecarboxamide
SMILES [?]:
C=CCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)C3CCCC3
InChi [?]:
InChI=1/C23H28N2O2S/c1-2-14-24(23(27)20-11-6-7-12-20)18-22(26)25(17-21-13-8-15-28-21)16-19-9-4-3-5-10-19/h2-5,8-10,13,15,20H,1,6-7,11-12,14,16-18H2
InChi Info:
AuxInfo=1/0/N:1,2,13,12,14,26,27,19,11,15,25,28,18,3,20,9,16,5,10,24,17,6,22,4,8,7,23,21/E:(4,5)(6,7)(9,10)(11,12)/rA:28nCCCNCCONCCCCCCCCCCCCSCOCCCCC/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;s26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2415 |
Area: | 596.456 |
Solvation: | -3.66995 |
Coulombic: | -36.6019 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 396.547 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.61 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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