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Chemical ID: 5915764

c1ccc(cc1)CN(Cc2cccs2)C(=O)CN(CC3CCCO3)C(=O)C4CCCCC4

Chemical ID:

5915764

Name [?]:

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

SMILES [?]:

c1ccc(cc1)CN(Cc2cccs2)C(=O)CN(CC3CCCO3)C(=O)C4CCCCC4

InChi [?]:

InChI=1/C26H34N2O3S/c29-25(27(19-24-14-8-16-32-24)17-21-9-3-1-4-10-21)20-28(18-23-13-7-15-31-23)26(30)22-11-5-2-6-12-22/h1,3-4,8-10,14,16,22-23H,2,5-7,11-13,15,17-20H2

InChi Info:

AuxInfo=1/0/N:1,30,2,6,29,31,22,12,3,5,28,32,21,11,23,13,7,19,9,17,4,27,20,10,15,25,8,18,16,26,24,14/E:(3,4)(5,6)(9,10)(11,12)/rA:32cCCCCCCCNCCCCCSCOCNCCCCCOCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;s10s13;s8;d15;s15;s17;s18;s19;s20;s21;s22;s20s23;s18;d25;s25;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₄N₂O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	10.878
Area:	660.427
Solvation:	-5.63267
Coulombic:	-41.8592

Bond Count [?]

All:	35
Single:	28
Double:	7
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	454.626
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.91
LogP (Chemaxon):	3.71

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