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Chemical ID: 7494181

c1ccc(cc1)CCOC(=O)CC2C(=O)NCCN2C(=S)NC(=O)c3ccc(cc3)F

Chemical ID:

7494181

Name [?]:

phenethyl 2-[1-[(4-fluorobenzoyl)thiocarbamoyl]-3-oxo-piperazin-2-yl]acetate

SMILES [?]:

c1ccc(cc1)CCOC(=O)CC2C(=O)NCCN2C(=S)NC(=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C22H22FN3O4S/c23-17-8-6-16(7-9-17)20(28)25-22(31)26-12-11-24-21(29)18(26)14-19(27)30-13-10-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,24,29)(H,25,28,31)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,26,30,27,29,7,17,18,8,12,4,25,28,13,10,23,14,20,31,16,22,19,11,24,15,9,21/E:(2,3)(4,5)(6,7)(8,9)/rA:31cCCCCCCCCOCOCCCONCCNCSNCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;s17;s13s18;s19;d20;s20;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂FN₃O₄S
All Atoms:	53
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	0.0
Area:	0.0
Solvation:	0.0
Coulombic:	0.0

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	443.492
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.97
LogP (Chemaxon):	2.52

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