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Chemical ID: 5893063
Chemical ID:
5893063
Name [?]:
N-[3-(3-ethoxypropylcarbamoyl)-4-pyrrolidin-1-yl-phenyl]thiophene-2-carboxamide
SMILES [?]:
CCOCCCNC(=O)c1cc(ccc1N2CCCC2)NC(=O)c3cccs3
InChi [?]:
InChI=1/C21H27N3O3S/c1-2-27-13-6-10-22-20(25)17-15-16(23-21(26)19-7-5-14-28-19)8-9-18(17)24-11-3-4-12-24/h5,7-9,14-15H,2-4,6,10-13H2,1H3,(H,22,25)(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,18,19,26,5,25,13,14,6,17,20,4,27,11,12,10,15,24,8,22,7,21,16,9,23,3,28/E:(3,4)(11,12)/rA:28nCCOCCCNCOCCCCCCNCCCCNCOCCCCS/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s16;s17;s18;s16s19;s12;s21;d22;s22;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5101 |
Area: | 660.744 |
Solvation: | -5.00851 |
Coulombic: | -56.8255 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 401.523 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.73 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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