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Chemical ID: 5917115
Chemical ID:
5917115
Name [?]:
N-benzyl-2-(cyclopropylmethyl-(ethylcarbamoyl)amino)-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCNC(=O)N(CC1CC1)CC(=O)N(Cc2ccccc2)Cc3cccs3
InChi [?]:
InChI=1/C21H27N3O2S/c1-2-22-21(26)24(14-18-10-11-18)16-20(25)23(15-19-9-6-12-27-19)13-17-7-4-3-5-8-17/h3-9,12,18H,2,10-11,13-16H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,19,18,20,25,17,21,24,9,10,26,15,7,22,11,16,8,23,12,4,3,14,6,13,5,27/E:(4,5)(7,8)(10,11)/rA:27nCCNCONCCCCCCONCCCCCCCCCCCCS/rB:s1;s2;s3;d4;s4;s6;s7;s8;s8s9;s6;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s14;s22;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9427 |
Area: | 623.587 |
Solvation: | -3.64702 |
Coulombic: | -49.2744 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 385.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.45 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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