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Chemical ID: 5938538
Chemical ID:
5938538
Name [?]:
N-[3-(2-pyrrolidin-1-ylthiazol-4-yl)phenyl]naphthalene-1-carboxamide
SMILES [?]:
c1ccc2c(c1)cccc2C(=O)Nc3cccc(c3)c4csc(n4)N5CCCC5
InChi [?]:
InChI=1/C24H21N3OS/c28-23(21-12-6-8-17-7-1-2-11-20(17)21)25-19-10-5-9-18(15-19)22-16-29-24(26-22)27-13-3-4-14-27/h1-2,5-12,15-16H,3-4,13-14H2,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,2,27,28,16,8,6,7,17,15,3,9,26,29,19,21,5,18,14,4,10,20,11,23,13,24,25,12,22/E:(3,4)(13,14)/rA:29nCCCCCCCCCCCONCCCCCCCCSCNNCCCC/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;d20;s21;s22;s20d23;s23;s25;s26;s27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21N3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4566 |
Area: | 616.181 |
Solvation: | -2.94793 |
Coulombic: | -37.0849 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 399.509 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.81 |
LogP (Chemaxon): | 6.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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