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Chemical ID: 5915214

CC(C)CN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3ccc4c(c3)OCO4

Chemical ID:

5915214

Name [?]:

N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-isobutyl-benzo[1,3]dioxole-5-carboxamide

SMILES [?]:

CC(C)CN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C26H28N2O4S/c1-19(2)14-28(26(30)21-10-11-23-24(13-21)32-18-31-23)17-25(29)27(16-22-9-6-12-33-22)15-20-7-4-3-5-8-20/h3-13,19H,14-18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,14,13,15,20,12,16,19,26,27,21,30,4,10,17,6,32,2,11,25,18,28,29,7,23,9,5,8,24,33,31,22/E:(1,2)(4,5)(7,8)/rA:33nCCCCNCCONCCCCCCCCCCCCSCOCCCCCCOCO/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s5;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈N₂O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5474
Area:	664.132
Solvation:	-5.05588
Coulombic:	-52.4276

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	464.578
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.2
LogP (Chemaxon):	4.23

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