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Chemical ID: 5891030

CC1CCN(CC1)c2ccc(cc2C(=O)NCc3ccccc3)NC(=O)Cc4cccs4

Chemical ID:

5891030

Name [?]:

N-benzyl-2-(4-methyl-1-piperidyl)-5-[2-(2-thienyl)acetyl]amino-benzamide

SMILES [?]:

CC1CCN(CC1)c2ccc(cc2C(=O)NCc3ccccc3)NC(=O)Cc4cccs4

InChi [?]:

InChI=1/C26H29N3O2S/c1-19-11-13-29(14-12-19)24-10-9-21(28-25(30)17-22-8-5-15-32-22)16-23(24)26(31)27-18-20-6-3-2-4-7-20/h2-10,15-16,19H,11-14,17-18H2,1H3,(H,27,31)(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,30,19,23,29,10,9,3,7,4,6,31,12,27,17,2,18,11,28,13,8,25,14,16,24,5,26,15,32/E:(3,4)(6,7)(11,12)(13,14)/rA:32nCCCCNCCCCCCCCCONCCCCCCCNCOCCCCCS/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s11;s24;d25;s25;s27;d28;s29;d30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉N₃O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1289
Area:	710.035
Solvation:	-4.622
Coulombic:	-49.0063

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	447.593
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.56
LogP (Chemaxon):	4.62

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