Chemical ID: 4455962

Cc1cccnc1NC(=O)CSc2nnc(n2C)COc3ccc(cc3)C(C)C
Chemical ID:
4455962
Name [?]:
2-[[5-[(4-isopropylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridyl)-acetamide
SMILES [?]:
Cc1cccnc1NC(=O)CSc2nnc(n2C)COc3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C21H25N5O2S/c1-14(2)16-7-9-17(10-8-16)28-12-18-24-25-21(26(18)4)29-13-19(27)23-20-15(3)6-5-11-22-20/h5-11,14H,12-13H2,1-4H3,(H,22,23,27)
InChi Info:
AuxInfo=1/1/N:28,29,1,18,4,3,23,25,22,26,5,19,11,27,2,24,21,16,9,7,13,6,8,15,14,17,10,20,12/E:(1,2)(7,8)(9,10)/rA:29nCCCCCNCNCOCSCNNCNCCOCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;s21;d22;s23;d24;d21s25;s24;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H25N5O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.1424
Area:668.385
Solvation:-5.5672
Coulombic:-43.8412
Bond Count [?]
All:31
Single:22
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:411.522
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.32
LogP (Chemaxon):3.19

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Descriptor Annotations

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