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Chemical ID: 6023036

COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)c4ccc(cc4)F

Chemical ID:

6023036

Name [?]:

N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-4-fluoro-N-(2-methoxyethyl)benzamide

SMILES [?]:

COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)c4ccc(cc4)F

InChi [?]:

InChI=1/C25H25FN2O5S/c1-31-11-10-27(25(30)19-5-7-20(26)8-6-19)16-24(29)28(15-21-3-2-12-34-21)14-18-4-9-22-23(13-18)33-17-32-22/h2-9,12-13H,10-11,14-17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,23,22,12,29,33,30,32,13,4,3,24,16,10,20,6,18,11,28,31,21,14,15,7,26,34,5,9,8,27,2,19,17,25/E:(5,6)(7,8)/rA:34nCOCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCF/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;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅FN₂O₅S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.63414
Area:	666.303
Solvation:	-8.02345
Coulombic:	-61.6702

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	484.541
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.09
LogP (Chemaxon):	2.99

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