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Chemical ID: 3946439

COc1ccccc1CN(CC(=O)NCc2ccc(cc2)F)C(=O)c3csnn3

Chemical ID:

3946439

Name [?]:

N-[(4-fluorophenyl)methylcarbamoylmethyl]-N-[(2-methoxyphenyl)methyl]thiadiazole-4-carboxamide

SMILES [?]:

COc1ccccc1CN(CC(=O)NCc2ccc(cc2)F)C(=O)c3csnn3

InChi [?]:

InChI=1/C20H19FN4O3S/c1-28-18-5-3-2-4-15(18)11-25(20(27)17-13-29-24-23-17)12-19(26)22-10-14-6-8-16(21)9-7-14/h2-9,13H,10-12H2,1H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,6,5,7,4,17,21,18,20,15,9,11,26,16,8,19,25,3,12,23,22,14,29,28,10,13,24,2,27/E:(6,7)(8,9)/rA:29nCOCCCCCCCNCCONCCCCCCCFCOCCSNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s19;s10;d23;s23;d25;s26;s27;s25d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉FN₄O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	9.36
Area:	576.206
Solvation:	-5.04515
Coulombic:	-52.7253

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	414.454
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.02
LogP (Chemaxon):	1.96

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