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Chemical ID: 6023894

Cc1ccc(cc1)C(=O)N(CC=C)CC(=O)N(Cc2ccc(cc2)F)Cc3cccs3

Chemical ID:

6023894

Name [?]:

N-allyl-N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-4-methyl-benzamide

SMILES [?]:

Cc1ccc(cc1)C(=O)N(CC=C)CC(=O)N(Cc2ccc(cc2)F)Cc3cccs3

InChi [?]:

InChI=1/C25H25FN2O2S/c1-3-14-27(25(30)21-10-6-19(2)7-11-21)18-24(29)28(17-23-5-4-15-31-23)16-20-8-12-22(26)13-9-20/h3-13,15H,1,14,16-18H2,2H3

InChi Info:

AuxInfo=1/0/N:13,1,12,29,28,3,7,20,24,4,6,21,23,11,30,18,26,14,2,19,5,22,27,15,8,25,10,17,16,9,31/E:(6,7)(8,9)(10,11)(12,13)/rA:31nCCCCCCCCONCCCCCONCCCCCCCFCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s10;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅FN₂O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0207
Area:	612.614
Solvation:	-4.29469
Coulombic:	-42.1396

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	436.543
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.58
LogP (Chemaxon):	4.68

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