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Chemical ID: 6022995

c1cc(cc(c1)F)C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4)C5CC5

Chemical ID:

6022995

Name [?]:

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

SMILES [?]:

c1cc(cc(c1)F)C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4)C5CC5

InChi [?]:

InChI=1/C25H23FN2O4S/c26-19-4-1-3-18(12-19)25(30)28(20-7-8-20)15-24(29)27(14-21-5-2-10-33-21)13-17-6-9-22-23(11-17)32-16-31-22/h1-6,9-12,20H,7-8,13-16H2

InChi Info:

AuxInfo=1/0/N:1,28,2,6,27,17,32,33,18,29,21,4,15,25,11,23,16,3,5,31,26,19,20,12,8,7,14,10,13,9,24,22,30/E:(7,8)/rA:33nCCCCCCFCONCCONCCCCCCCOCOCCCCCSCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s14;s25;d26;s27;d28;s26s29;s10;s31;s31s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.5604
Area:	645.527
Solvation:	-5.57779
Coulombic:	-55.2582

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	466.526
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.83
LogP (Chemaxon):	3.55

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