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Chemical ID: 5918094
Chemical ID:
5918094
Name [?]:
N-benzyl-2-(ethylcarbamoyl-(3-methoxypropyl)amino)-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCNC(=O)N(CCCOC)CC(=O)N(Cc1ccccc1)Cc2cccs2
InChi [?]:
InChI=1/C21H29N3O3S/c1-3-22-21(26)23(12-8-13-27-2)17-20(25)24(16-19-11-7-14-28-19)15-18-9-5-4-6-10-18/h4-7,9-11,14H,3,8,12-13,15-17H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,11,2,20,19,21,26,8,18,22,25,7,9,27,16,23,12,17,24,13,4,3,6,15,14,5,10,28/E:(5,6)(9,10)/rA:28nCCNCONCCCOCCCONCCCCCCCCCCCCS/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s10;s6;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s15;s23;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.825 |
Area: | 641.225 |
Solvation: | -5.2056 |
Coulombic: | -56.2401 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 403.539 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.88 |
LogP (Chemaxon): | 1.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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