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Chemical ID: 5585735

COc1ccc(cc1)CCC(=O)Nc2ccc(cc2)c3cn4ccsc4n3

Chemical ID:

5585735

Name [?]:

3-(4-methoxyphenyl)-N-[4-(4-thia-1,6-diazabicyclo[3.3.0]octa-2,5,7-trien-7-yl)phenyl]-propanamide

SMILES [?]:

COc1ccc(cc1)CCC(=O)Nc2ccc(cc2)c3cn4ccsc4n3

InChi [?]:

InChI=1/C21H19N3O2S/c1-26-18-9-2-15(3-10-18)4-11-20(25)22-17-7-5-16(6-8-17)19-14-24-12-13-27-21(24)23-19/h2-3,5-10,12-14H,4,11H2,1H3,(H,22,25)

InChi Info:

AuxInfo=1/1/N:1,5,7,9,16,18,15,19,4,8,10,23,24,21,6,17,14,3,20,11,26,13,27,22,12,2,25/E:(2,3)(5,6)(7,8)(9,10)/rA:27nCOCCCCCCCCCONCCCCCCCCNCCSCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;s21;s22;d23;s24;s22s25;s20d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉N₃O₂S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7683
Area:	612.382
Solvation:	-4.54126
Coulombic:	-39.6702

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	377.461
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.12
LogP (Chemaxon):	4.39

Name Annotations

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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