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Chemical ID: 6022901

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

Chemical ID:

6022901

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C25H25FN2O4S/c1-17(2)28(25(30)19-6-8-20(26)9-7-19)15-24(29)27(14-21-4-3-11-33-21)13-18-5-10-22-23(12-18)32-16-31-22/h3-12,17H,13-16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,22,21,11,28,32,29,31,12,23,15,9,19,5,17,2,10,27,30,20,13,14,6,25,33,8,4,7,26,18,16,24/E:(1,2)(6,7)(8,9)/rA:33nCCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCF/rB:s1;s2;s2;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;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅FN₂O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2932
Area:	634.424
Solvation:	-5.56734
Coulombic:	-55.8235

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	468.541
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.17
LogP (Chemaxon):	3.91

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