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Chemical ID: 6025263
Chemical ID:
6025263
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-sec-butyl-pentanamide
SMILES [?]:
CCCCC(=O)N(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(C)CC
InChi [?]:
InChI=1/C24H34N2O2S/c1-5-7-13-23(27)26(20(4)6-2)18-24(28)25(16-21-11-9-8-10-12-21)17-22-19(3)14-15-29-22/h8-12,14-15,20H,5-7,13,16-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,25,27,2,28,3,16,15,17,14,18,4,22,23,12,19,8,21,26,13,20,5,9,11,7,6,10,24/E:(9,10)(11,12)/rA:29cCCCCCONCCONCCCCCCCCCCCCSCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;d20;s21;d22;s20s23;s21;s7;s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H34N2O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5457 |
Area: | 644.803 |
Solvation: | -3.57437 |
Coulombic: | -35.3192 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 414.605 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.42 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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