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Chemical ID: 5983952

CCC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)OC)NC(=O)c3ccc(c(c3)Cl)Cl

Chemical ID:

5983952

Name [?]:

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

SMILES [?]:

CCC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)OC)NC(=O)c3ccc(c(c3)Cl)Cl

InChi [?]:

InChI=1/C22H22Cl2N4O3S/c1-4-12(2)18(25-19(29)14-7-10-16(23)17(24)11-14)20(30)26-22-28-27-21(32-22)13-5-8-15(31-3)9-6-13/h5-12,18H,4H2,1-3H3,(H,25,29)(H,26,28,30)

InChi Info:

AuxInfo=1/1/N:1,4,21,2,15,19,26,16,18,27,30,3,14,25,17,28,29,5,23,6,12,9,32,31,22,8,11,10,24,7,20,13/E:(5,6)(8,9)/rA:32cCCCCCCONCNNCSCCCCCCOCNCOCCCCCCClCl/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s17;s20;s5;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂Cl₂N₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	13.4796
Area:	728.874
Solvation:	-4.74224
Coulombic:	-56.8388

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	493.407
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	6.26
LogP (Chemaxon):	4.83

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