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Chemical ID: 3860854

COc1ccc(c(c1)c2csc(n2)N(CCc3ccccc3)C(=O)c4cccnc4)OC

Chemical ID:

3860854

Name [?]:

N-[4-(2,5-dimethoxyphenyl)thiazol-2-yl]-N-phenethyl-pyridine-3-carboxamide

SMILES [?]:

COc1ccc(c(c1)c2csc(n2)N(CCc3ccccc3)C(=O)c4cccnc4)OC

InChi [?]:

InChI=1/C25H23N3O3S/c1-30-20-10-11-23(31-2)21(15-20)22-17-32-25(27-22)28(14-12-18-7-4-3-5-8-18)24(29)19-9-6-13-26-16-19/h3-11,13,15-17H,12,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,20,19,21,27,18,22,26,4,5,16,28,15,8,30,10,17,25,3,7,9,6,23,12,29,13,14,24,2,31,11/E:(4,5)(7,8)/rA:32nCOCCCCCCCCSCNNCCCCCCCCCOCCCCNCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;s11;s9d12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s14;d23;s23;s25;d26;s27;d28;d25s29;s6;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9158
Area:	666.136
Solvation:	-5.73764
Coulombic:	-42.8484

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	445.535
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.42
LogP (Chemaxon):	4.43

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value