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Chemical ID: 5914227

CCC(C)CN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)C3CCCCC3

Chemical ID:

5914227

Name [?]:

N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-(2-methylbutyl)cyclohexanecarboxamide

SMILES [?]:

CCC(C)CN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)C3CCCCC3

InChi [?]:

InChI=1/C26H36N2O2S/c1-3-21(2)17-28(26(30)23-13-8-5-9-14-23)20-25(29)27(19-24-15-10-16-31-24)18-22-11-6-4-7-12-22/h4,6-7,10-12,15-16,21,23H,3,5,8-9,13-14,17-20H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,4,2,15,29,14,16,28,30,21,13,17,27,31,20,22,5,11,18,7,3,12,26,19,8,24,10,6,9,25,23/E:(6,7)(8,9)(11,12)(13,14)/rA:31cCCCCCNCCONCCCCCCCCCCCCSCOCCCCCC/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s10;s18;d19;s20;d21;s19s22;s6;d24;s24;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₆N₂O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5985
Area:	646.037
Solvation:	-3.55245
Coulombic:	-36.4064

Bond Count [?]

All:	33
Single:	26
Double:	7
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	440.642
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.21
LogP (Chemaxon):	5.08

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