Chemical ID: 4459009

CCn1c(nnc1SCC(=O)Nc2cccc3c2cccc3)C(C(C)C)NC(=O)c4ccc(cc4)C
Chemical ID:
4459009
Name [?]:
N-[1-[4-ethyl-5-(1-naphthylcarbamoylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-methyl-propyl]-4-methyl-benzamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc3c2cccc3)C(C(C)C)NC(=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C28H31N5O2S/c1-5-33-26(25(18(2)3)30-27(35)21-15-13-19(4)14-16-21)31-32-28(33)36-17-24(34)29-23-12-8-10-20-9-6-7-11-22(20)23/h6-16,18,25H,5,17H2,1-4H3,(H,29,34)(H,30,35)
InChi Info:
AuxInfo=1/1/N:1,25,26,36,2,21,20,15,22,16,19,14,32,34,31,35,9,24,33,17,30,18,13,10,23,4,28,7,12,27,5,6,3,11,29,8/E:(2,3)(13,14)(15,16)/rA:36cCCNCNNCSCCONCCCCCCCCCCCCCCNCOCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;d19;s20;s17d21;s4;s23;s24;s24;s23;s27;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H31N5O2S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:15.5298
Area:769.621
Solvation:-3.71075
Coulombic:-57.6282
Bond Count [?]
All:39
Single:27
Double:12
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:501.644
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:7.01
LogP (Chemaxon):5.16

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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