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Chemical ID: 5992295

CCC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)F)NC(=O)c3ccc(cc3)Cl

Chemical ID:

5992295

Name [?]:

4-chloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-butyl]-benzamide

SMILES [?]:

CCC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)F)NC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C21H20ClFN4O2S/c1-3-12(2)17(24-18(28)13-4-8-15(22)9-5-13)19(29)25-21-27-26-20(30-21)14-6-10-16(23)11-7-14/h4-12,17H,3H2,1-2H3,(H,24,28)(H,25,27,29)

InChi Info:

AuxInfo=1/1/N:1,4,2,25,29,15,19,26,28,16,18,3,24,14,27,17,5,22,6,12,9,30,20,21,8,11,10,23,7,13/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCCCCCCONCNNCSCCCCCCFNCOCCCCCCCl/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s17;s5;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀ClFN₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	2

ZAP Information [?]

Total:	12.6426
Area:	675.163
Solvation:	-4.23653
Coulombic:	-53.6919

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	446.926
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.88
LogP (Chemaxon):	4.7

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