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Chemical ID: 6004163

CC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)OC)NC(=O)c3ccc4c(c3)OCO4

Chemical ID:

6004163

Name [?]:

N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-propyl]benzo[1,3]dioxole-5-carboxamide

SMILES [?]:

CC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)OC)NC(=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C22H22N4O5S/c1-12(2)18(23-19(27)14-6-9-16-17(10-14)31-11-30-16)20(28)24-22-26-25-21(32-22)13-4-7-15(29-3)8-5-13/h4-10,12,18H,11H2,1-3H3,(H,23,27)(H,24,26,28)

InChi Info:

AuxInfo=1/1/N:1,3,20,14,18,25,15,17,26,29,31,2,13,24,16,27,28,4,22,5,11,8,21,7,10,9,23,6,19,32,30,12/E:(1,2)(4,5)(7,8)/rA:32cCCCCCONCNNCSCCCCCCOCNCOCCCCCCOCO/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;s8s11;s11;s13;d14;s15;d16;d13s17;s16;s19;s4;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₄O₅S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	10.9319
Area:	688.19
Solvation:	-6.27287
Coulombic:	-71.0798

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	454.5
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.2
LogP (Chemaxon):	3.08

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

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Chemical Mix	Source	External ID	Descriptor	Value