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Chemical ID: 7388053

C=CCNC(=S)N1C2CCCCC2NC(=O)C1CC(=O)Nc3ccc(cc3)Oc4ccccc4

Chemical ID:

7388053

Name [?]:

2-[1-(allylthiocarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-phenoxyphenyl)-acetamide

SMILES [?]:

C=CCNC(=S)N1C2CCCCC2NC(=O)C1CC(=O)Nc3ccc(cc3)Oc4ccccc4

InChi [?]:

InChI=1/C26H30N4O3S/c1-2-16-27-26(34)30-22-11-7-6-10-21(22)29-25(32)23(30)17-24(31)28-18-12-14-20(15-13-18)33-19-8-4-3-5-9-19/h2-5,8-9,12-15,21-23H,1,6-7,10-11,16-17H2,(H,27,34)(H,28,31)(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,2,32,31,33,11,10,30,34,12,9,23,27,24,26,3,18,22,29,25,13,8,17,19,15,5,4,21,14,7,20,16,28,6/E:(4,5)(8,9)(12,13)(14,15)/rA:34cCCCNCSNCCCCCCNCOCCCONCCCCCCOCCCCCC/rB:d1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s11;s8s12;s13;s14;d15;s7s15;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀N₄O₃S
All Atoms:	64
Heavy Atoms:	34
Chiral Atoms:	3

ZAP Information [?]

Total:	12.7534
Area:	663.866
Solvation:	-3.84322
Coulombic:	-72.061

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	478.608
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	4.04
LogP (Chemaxon):	3.8

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

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Chemical Mix	Source	External ID	Descriptor	Value