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Chemical ID: 5926416

CCCN(CCC(=O)Nc1nnc(s1)c2ccc(cc2)OC)C(=O)c3cccc(c3)F

Chemical ID:

5926416

Name [?]:

3-fluoro-N-[2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-N-propyl-benzamide

SMILES [?]:

CCCN(CCC(=O)Nc1nnc(s1)c2ccc(cc2)OC)C(=O)c3cccc(c3)F

InChi [?]:

InChI=1/C22H23FN4O3S/c1-3-12-27(21(29)16-5-4-6-17(23)14-16)13-11-19(28)24-22-26-25-20(31-22)15-7-9-18(30-2)10-8-15/h4-10,14H,3,11-13H2,1-2H3,(H,24,26,28)

InChi Info:

AuxInfo=1/1/N:1,22,2,27,26,28,16,20,17,19,6,3,5,30,15,25,29,18,7,13,23,10,31,9,12,11,4,8,24,21,14/E:(7,8)(9,10)/rA:31nCCCNCCCONCNNCSCCCCCCOCCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s13;s15;d16;s17;d18;d15s19;s18;s21;s4;d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃FN₄O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0253
Area:	685.71
Solvation:	-6.11742
Coulombic:	-53.1102

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	442.508
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.51
LogP (Chemaxon):	3.37

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

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Chemical Mix	Source	External ID	Descriptor	Value