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Chemical ID: 6025157

Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(C(C)C)C(=O)c3ccc4c(c3)OCO4

Chemical ID:

6025157

Name [?]:

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

SMILES [?]:

Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(C(C)C)C(=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C26H28N2O4S/c1-18(2)28(26(30)21-9-10-22-23(13-21)32-17-31-22)16-25(29)27(14-20-7-5-4-6-8-20)15-24-19(3)11-12-33-24/h4-13,18H,14-17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:21,22,1,13,12,14,11,15,26,27,3,4,30,9,7,18,32,20,2,10,25,28,29,6,16,23,8,19,17,24,33,31,5/E:(1,2)(5,6)(7,8)/rA:33nCCCCSCCNCCCCCCCCOCNCCCCOCCCCCCOCO/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s20;s19;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:	10.5061
Area:	616.869
Solvation:	-4.9156
Coulombic:	-52.029

Bond Count [?]

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

Chemical Properties

Molecular Weight:	464.578
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.15
LogP (Chemaxon):	4.24

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

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Chemical Mix	Source	External ID	Descriptor	Value