Chemical ID: 6030941

CC1CN(CC(O1)C)C(=O)c2csc(n2)CN(CCc3ccc(c(c3)OC)OC)Cc4ccc(cc4)F
Chemical ID:
6030941
Name [?]:
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]thiazol-4-yl]-(2,6-dimethylmorpholin-4-yl)-methanone
SMILES [?]:
CC1CN(CC(O1)C)C(=O)c2csc(n2)CN(CCc3ccc(c(c3)OC)OC)Cc4ccc(cc4)F
InChi [?]:
InChI=1/C28H34FN3O4S/c1-19-14-32(15-20(2)36-19)28(33)24-18-37-27(30-24)17-31(16-22-5-8-23(29)9-6-22)12-11-21-7-10-25(34-3)26(13-21)35-4/h5-10,13,18-20H,11-12,14-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,8,29,27,32,36,21,33,35,22,19,18,25,3,5,30,16,12,2,6,20,31,34,11,23,24,14,9,37,15,17,4,10,28,26,7,13/E:(1,2)(5,6)(8,9)(14,15)(19,20)/rA:37cCCCNCCOCCOCCSCNCNCCCCCCCCOCOCCCCCCCCF/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;d9;s9;d11;s12;s13;s11d14;s14;s16;s17;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s17;s30;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H34FN3O4S
All Atoms:37
Heavy Atoms:37
Chiral Atoms:3
ZAP Information [?]
Total:11.2715
Area:774.224
Solvation:-8.08416
Coulombic:-56.4604
Bond Count [?]
All:40
Single:31
Double:9
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:527.652
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.67
LogP (Chemaxon):4.01

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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