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Chemical ID: 5914062
Chemical ID:
5914062
Name [?]:
N-(2-diethylaminoethyl)-N-[(4,5-dimethylthiazol-2-yl)carbamoylmethyl]pyridine-4-carboxamide
SMILES [?]:
CCN(CC)CCN(CC(=O)Nc1nc(c(s1)C)C)C(=O)c2ccncc2
InChi [?]:
InChI=1/C19H27N5O2S/c1-5-23(6-2)11-12-24(18(26)16-7-9-20-10-8-16)13-17(25)22-19-21-14(3)15(4)27-19/h7-10H,5-6,11-13H2,1-4H3,(H,21,22,25)
InChi Info:
AuxInfo=1/1/N:1,5,19,18,2,4,23,27,24,26,6,7,9,15,16,22,10,20,13,25,14,12,3,8,11,21,17/E:(1,2)(5,6)(7,8)(9,10)/rA:27nCCNCCCCNCCONCNCCSCCCOCCCNCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s16;s15;s8;d20;s20;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H27N5O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4698 |
Area: | 622.284 |
Solvation: | -5.08731 |
Coulombic: | -50.3342 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 389.516 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.73 |
LogP (Chemaxon): | 0.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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