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Chemical ID: 5917210

CCCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)NCc3ccccc3

Chemical ID:

5917210

Name [?]:

N-benzyl-2-(benzylcarbamoyl-butyl-amino)-N-(2-thienylmethyl)acetamide

SMILES [?]:

CCCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)NCc3ccccc3

InChi [?]:

InChI=1/C26H31N3O2S/c1-2-3-16-28(26(31)27-18-22-11-6-4-7-12-22)21-25(30)29(20-24-15-10-17-32-24)19-23-13-8-5-9-14-23/h4-15,17H,2-3,16,18-21H2,1H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,2,3,30,14,29,31,13,15,20,28,32,12,16,19,4,21,26,10,17,6,27,11,18,7,23,25,5,9,8,24,22/E:(6,7)(8,9)(11,12)(13,14)/rA:32nCCCCNCCONCCCCCCCCCCCCSCONCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s5;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁N₃O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	14.3523
Area:	722.686
Solvation:	-3.71486
Coulombic:	-51.6399

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	449.609
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.35
LogP (Chemaxon):	4.56

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