ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6019671

Chemical ID:

6019671

Name [?]:

N-[(4-fluorophenyl)methyl]-2-(3-methoxypropylamino)-N-[(3-methyl-2-thienyl)methyl]acetamide

SMILES [?]:

Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CNCCCOC

InChi [?]:

InChI=1/C19H25FN2O2S/c1-15-8-11-25-18(15)14-22(13-16-4-6-17(20)7-5-16)19(23)12-21-9-3-10-24-2/h4-8,11,21H,3,9-10,12-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,22,11,15,12,14,3,21,23,4,19,9,7,2,10,13,6,17,16,20,8,18,24,5/E:(4,5)(6,7)/rA:25nCCCCSCCNCCCCCCCFCOCNCCCOC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₅FN₂O₂S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	9.34148
Area:	590.132
Solvation:	-5.41182
Coulombic:	-37.6982

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	11
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	364.478
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.09
LogP (Chemaxon):	2.43

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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