Chemical ID: 5407125

CC(C)c1ccccc1NC(=O)CSc2nnc(n2C)CCNC(=O)c3ccc(cc3)OC
Chemical ID:
5407125
Name [?]:
N-[2-[5-[(2-isopropylphenyl)carbamoylmethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxy-benzamide
SMILES [?]:
CC(C)c1ccccc1NC(=O)CSc2nnc(n2C)CCNC(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C24H29N5O3S/c1-16(2)19-7-5-6-8-20(19)26-22(30)15-33-24-28-27-21(29(24)3)13-14-25-23(31)17-9-11-18(32-4)12-10-17/h5-12,16H,13-15H2,1-4H3,(H,25,31)(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,3,20,33,6,7,5,8,27,31,28,30,21,22,13,2,26,29,4,9,18,11,24,15,23,10,17,16,19,12,25,32,14/E:(1,2)(9,10)(11,12)/rA:33nCCCCCCCCCNCOCSCNNCNCCCNCOCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s18;s21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H29N5O3S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:13.3349
Area:754.155
Solvation:-5.519
Coulombic:-61.0144
Bond Count [?]
All:35
Single:25
Double:10
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:467.585
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.97
LogP (Chemaxon):2.41

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Descriptor Annotations

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