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Chemical ID: 5916979
Chemical ID:
5916979
Name [?]:
N-[[benzyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-butyl-3,3-dimethyl-butanamide
SMILES [?]:
CCCCN(CC(=O)N(Cc1ccccc1)Cc2ccc(s2)C)C(=O)CC(C)(C)C
InChi [?]:
InChI=1/C25H36N2O2S/c1-6-7-15-26(23(28)16-25(3,4)5)19-24(29)27(17-21-11-9-8-10-12-21)18-22-14-13-20(2)30-22/h8-14H,6-7,15-19H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,23,28,29,30,2,3,14,13,15,12,16,20,19,4,26,10,17,6,21,11,18,24,7,27,5,9,25,8,22/E:(3,4,5)(9,10)(11,12)/rA:30nCCCCNCCONCCCCCCCCCCCCSCCOCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s21;s5;d24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H36N2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3413 |
Area: | 692.794 |
Solvation: | -3.9785 |
Coulombic: | -35.3688 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 428.632 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.78 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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