ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6019672

Chemical ID:

6019672

Name [?]:

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

SMILES [?]:

Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CNCC3CCCO3

InChi [?]:

InChI=1/C20H25FN2O2S/c1-15-8-10-26-19(15)14-23(13-16-4-6-17(21)7-5-16)20(24)12-22-11-18-3-2-9-25-18/h4-8,10,18,22H,2-3,9,11-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,24,23,11,15,12,14,3,25,4,21,19,9,7,2,10,13,22,6,17,16,20,8,18,26,5/E:(4,5)(6,7)/rA:26cCCCCSCCNCCCCCCCFCOCNCCCCCO/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;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅FN₂O₂S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	1

ZAP Information [?]

Total:	8.94371
Area:	587.156
Solvation:	-5.73519
Coulombic:	-37.2184

Bond Count [?]

All:	28
Single:	22
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	376.489
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.28
LogP (Chemaxon):	2.77

Name Annotations

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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