Chemical ID: 4489081

Cc1cccc(c1)C(=O)NCCc2nnc(n2C)SCC(=O)Nc3nc(cs3)C
Chemical ID:
4489081
Name [?]:
3-methyl-N-[2-[4-methyl-5-[(4-methylthiazol-2-yl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
SMILES [?]:
Cc1cccc(c1)C(=O)NCCc2nnc(n2C)SCC(=O)Nc3nc(cs3)C
InChi [?]:
InChI=1/C19H22N6O2S2/c1-12-5-4-6-14(9-12)17(27)20-8-7-15-23-24-19(25(15)3)29-11-16(26)22-18-21-13(2)10-28-18/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,27)(H,21,22,26)
InChi Info:
AuxInfo=1/1/N:1,29,18,4,3,5,12,11,7,27,20,2,26,6,13,21,8,24,16,10,25,23,14,15,17,22,9,28,19/rA:29nCCCCCCCCONCCCNNCNCSCCONCNCCSC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;d21;s21;s23;d24;s25;d26;s24s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H22N6O2S2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.6661
Area:689.831
Solvation:-4.57965
Coulombic:-57.9325
Bond Count [?]
All:31
Single:22
Double:9
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:430.549
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.42
LogP (Chemaxon):2.02

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Experimental Annotations

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Descriptor Annotations

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