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Chemical ID: 6023099

COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)Cc4ccc(cc4)F

Chemical ID:

6023099

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-2-[[2-(4-fluorophenyl)acetyl]-(2-methoxyethyl)amino]-N-(2-thienylmethyl)acetamide

SMILES [?]:

COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)Cc4ccc(cc4)F

InChi [?]:

InChI=1/C26H27FN2O5S/c1-32-11-10-28(25(30)14-19-4-7-21(27)8-5-19)17-26(31)29(16-22-3-2-12-35-22)15-20-6-9-23-24(13-20)34-18-33-23/h2-9,12-13H,10-11,14-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,23,22,30,34,12,31,33,13,4,3,24,16,28,10,20,6,18,29,11,32,21,14,15,26,7,35,5,9,27,8,2,19,17,25/E:(4,5)(7,8)/rA:35nCOCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s9;s20;d21;s22;d23;s21s24;s5;d26;s26;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇FN₂O₅S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6587
Area:	723.715
Solvation:	-7.4342
Coulombic:	-61.8058

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	498.567
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.9
LogP (Chemaxon):	3.1

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