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Chemical ID: 4488917
Chemical ID:
4488917
Name [?]:
2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol-2-yl)-acetamide
SMILES [?]:
Cc1csc(n1)NC(=O)CSc2nnc(n2C)CCCc3ccc(cc3)OC
InChi [?]:
InChI=1/C19H23N5O2S2/c1-13-11-27-18(20-13)21-17(25)12-28-19-23-22-16(24(19)2)6-4-5-14-7-9-15(26-3)10-8-14/h7-11H,4-6,12H2,1-3H3,(H,20,21,25)
InChi Info:
AuxInfo=1/1/N:1,17,28,19,20,18,22,26,23,25,3,10,2,21,24,15,8,5,12,6,7,14,13,16,9,27,4,11/E:(7,8)(9,10)/rA:28nCCCSCNNCOCSCNNCNCCCCCCCCCCOC/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;s20;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N5O2S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7104 |
Area: | 670.997 |
Solvation: | -5.06458 |
Coulombic: | -43.7028 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 417.55 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.12 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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