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Chemical ID: 3960634
Chemical ID:
3960634
Name [?]:
N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N,N-dipyrrolidin-5-yl-pyrrolidine-1,2-dicarboxamide
SMILES [?]:
CCc1nnc(s1)NC(=O)C2CCCN2C(=O)Nc3ccccc3OCC
InChi [?]:
InChI=1/C18H23N5O3S/c1-3-15-21-22-17(27-15)20-16(24)13-9-7-11-23(13)18(25)19-12-8-5-6-10-14(12)26-4-2/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3,(H,19,25)(H,20,22,24)
InChi Info:
AuxInfo=1/1/N:1,27,2,26,21,22,13,20,12,23,14,19,11,24,3,9,6,16,18,8,4,5,15,10,17,25,7/rA:27cCCCNNCSNCOCCCCNCONCCCCCCOCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;s12;s13;s11s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23N5O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0063 |
Area: | 620.458 |
Solvation: | -5.50515 |
Coulombic: | -61.6741 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 389.473 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.51 |
LogP (Chemaxon): | 2.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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