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Chemical ID: 5916714

CCCCCC(=O)N(CCCC)CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2

Chemical ID:

5916714

Name [?]:

N-butyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]hexanamide

SMILES [?]:

CCCCCC(=O)N(CCCC)CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2

InChi [?]:

InChI=1/C27H40N2O4S/c1-5-7-9-12-26(30)28(16-8-6-2)21-27(31)29(20-23-11-10-18-34-23)17-15-22-13-14-24(32-3)25(19-22)33-4/h10-11,13-14,18-19H,5-9,12,15-17,20-21H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,12,28,26,2,11,3,10,4,32,31,5,20,21,18,9,17,33,24,29,13,19,30,22,23,6,14,8,16,7,15,27,25,34/rA:34nCCCCCCONCCCCCCONCCCCCCCCOCOCCCCCCS/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s8;s13;d14;s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s16;s29;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₄₀N₂O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6128
Area:	798.634
Solvation:	-7.35305
Coulombic:	-48.5406

Bond Count [?]

All:	35
Single:	28
Double:	7
Rotors:	18
Chiral:	0
Rigid Segments:	13

Chemical Properties

Molecular Weight:	488.684
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.68
LogP (Chemaxon):	4.37

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