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Chemical ID: 6023262

C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)c4cccc(c4)F

Chemical ID:

6023262

Name [?]:

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

SMILES [?]:

C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)c4cccc(c4)F

InChi [?]:

InChI=1/C25H23FN2O4S/c1-2-10-27(25(30)19-5-3-6-20(26)13-19)16-24(29)28(15-21-7-4-11-33-21)14-18-8-9-22-23(12-18)32-17-31-22/h2-9,11-13H,1,10,14-17H2

InChi Info:

AuxInfo=1/0/N:1,2,29,22,28,30,21,11,12,3,23,15,32,9,19,5,17,10,27,31,20,13,14,6,25,33,4,8,7,26,18,16,24/rA:33nCCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCF/rB:d1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s4;d25;s25;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃FN₂O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3865
Area:	654.045
Solvation:	-5.96462
Coulombic:	-56.4351

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	466.526
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.9
LogP (Chemaxon):	3.89

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