ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5839316

CCOCCCNC(=O)C(c1ccccc1)N(Cc2cccs2)C(=O)c3ccc4c(c3)OCO4

Chemical ID:

5839316

Name [?]:

N-(3-ethoxypropylcarbamoyl-phenyl-methyl)-N-(2-thienylmethyl)benzo[1,3]dioxole-5-carboxamide

SMILES [?]:

CCOCCCNC(=O)C(c1ccccc1)N(Cc2cccs2)C(=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C26H28N2O5S/c1-2-31-14-7-13-27-25(29)24(19-8-4-3-5-9-19)28(17-21-10-6-15-34-21)26(30)20-11-12-22-23(16-20)33-18-32-22/h3-6,8-12,15-16,24H,2,7,13-14,17-18H2,1H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,2,14,13,15,21,5,12,16,20,27,28,6,4,22,31,18,33,11,26,19,29,30,10,8,24,7,17,9,25,3,34,32,23/E:(4,5)(8,9)/rA:34cCCOCCCNCOCCCCCCCNCCCCCSCOCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s10;s17;s18;d19;s20;d21;s19s22;s17;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈N₂O₅S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	11.6265
Area:	715.27
Solvation:	-6.25522
Coulombic:	-65.1381

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	480.577
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.44
LogP (Chemaxon):	3.19

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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