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Chemical ID: 6025269
Chemical ID:
6025269
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-2-methyl-N-sec-butyl-propanamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(=O)C(C)C
InChi [?]:
InChI=1/C23H32N2O2S/c1-6-19(5)25(23(27)17(2)3)16-22(26)24(14-20-10-8-7-9-11-20)15-21-18(4)12-13-28-21/h7-13,17,19H,6,14-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,27,28,23,4,2,14,13,15,12,16,20,21,10,17,6,26,19,3,11,18,7,24,9,5,8,25,22/E:(2,3)(8,9)(10,11)/rA:28cCCCCNCCONCCCCCCCCCCCCSCCOCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s19;s5;d24;s24;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H32N2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8366 |
Area: | 605.144 |
Solvation: | -3.29201 |
Coulombic: | -35.5772 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 400.578 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.58 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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