ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6023144

COCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)C4CCCC4

Chemical ID:

6023144

Name [?]:

N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-(3-methoxypropyl)cyclopentanecarboxamide

SMILES [?]:

COCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)C4CCCC4

InChi [?]:

InChI=1/C25H32N2O5S/c1-30-12-5-11-26(25(29)20-6-2-3-7-20)17-24(28)27(16-21-8-4-13-33-21)15-19-9-10-22-23(14-19)32-18-31-22/h4,8-10,13-14,20H,2-3,5-7,11-12,15-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,31,32,24,4,30,33,23,13,14,5,3,25,17,11,21,7,19,12,29,22,15,16,8,27,6,10,9,28,2,20,18,26/E:(2,3)(6,7)/rA:33nCOCCCNCCONCCCCCCCOCOCCCCCSCOCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s10;s21;d22;s23;d24;s22s25;s6;d27;s27;s29;s30;s31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₂N₂O₅S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.463
Area:	688.424
Solvation:	-6.74761
Coulombic:	-57.492

Bond Count [?]

All:	36
Single:	29
Double:	7
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	472.598
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.92
LogP (Chemaxon):	2.65

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