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Chemical ID: 5915514
Chemical ID:
5915514
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-cyclohexyl-2,2-dimethyl-propanamide
SMILES [?]:
CC(C)(C)C(=O)N(CC(=O)N(Cc1ccccc1)Cc2cccs2)C3CCCCC3
InChi [?]:
InChI=1/C25H34N2O2S/c1-25(2,3)24(29)27(21-13-8-5-9-14-21)19-23(28)26(18-22-15-10-16-30-22)17-20-11-6-4-7-12-20/h4,6-7,10-12,15-16,21H,5,8-9,13-14,17-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,16,28,15,17,27,29,22,14,18,26,30,21,23,12,19,8,13,25,20,9,5,2,11,7,10,6,24/E:(1,2,3)(6,7)(8,9)(11,12)(13,14)/rA:30nCCCCCONCCONCCCCCCCCCCCCSCCCCCC/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;d20;s21;d22;s20s23;s7;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H34N2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1582 |
Area: | 623.455 |
Solvation: | -3.42819 |
Coulombic: | -36.4735 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 426.616 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.22 |
LogP (Chemaxon): | 5.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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