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Chemical ID: 5916123
Chemical ID:
5916123
Name [?]:
N-benzyl-2-[cyclopropyl-[2-(4-methoxyphenyl)acetyl]-amino]-N-[(5-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
Cc1ccc(s1)CN(Cc2ccccc2)C(=O)CN(C3CC3)C(=O)Cc4ccc(cc4)OC
InChi [?]:
InChI=1/C27H30N2O3S/c1-20-8-15-25(33-20)18-28(17-22-6-4-3-5-7-22)27(31)19-29(23-11-12-23)26(30)16-21-9-13-24(32-2)14-10-21/h3-10,13-15,23H,11-12,16-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,13,12,14,11,15,3,27,31,21,22,28,30,4,25,9,7,18,2,26,10,20,29,5,23,16,8,19,24,17,32,6/E:(4,5)(6,7)(9,10)(11,12)(13,14)/rA:33nCCCCCSCNCCCCCCCCOCNCCCCOCCCCCCCOC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s20s21;s19;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3462 |
Area: | 716.368 |
Solvation: | -5.56303 |
Coulombic: | -41.7156 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 462.605 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.49 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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