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Chemical ID: 5992729

COc1ccc(cc1)C(=O)NC(Cc2ccccc2)C(=O)Nc3nnc(s3)c4ccc5c(c4)OCO5

Chemical ID:

5992729

Name [?]:

N-[1-[(5-benzo[1,3]dioxol-5-yl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-phenyl-ethyl]-4-methoxy-benzamide

SMILES [?]:

COc1ccc(cc1)C(=O)NC(Cc2ccccc2)C(=O)Nc3nnc(s3)c4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C26H22N4O5S/c1-33-19-10-7-17(8-11-19)23(31)27-20(13-16-5-3-2-4-6-16)24(32)28-26-30-29-25(36-26)18-9-12-21-22(14-18)35-15-34-21/h2-12,14,20H,13,15H2,1H3,(H,27,31)(H,28,30,32)

InChi Info:

AuxInfo=1/1/N:1,17,16,18,15,19,5,7,29,4,8,30,13,33,35,14,6,28,3,12,31,32,9,20,26,23,11,22,25,24,10,21,2,36,34,27/E:(3,4)(5,6)(7,8)(10,11)/rA:36cCOCCCCCCCONCCCCCCCCCONCNNCSCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;d15;s16;d17;d14s18;s12;d20;s20;s22;d23;s24;d25;s23s26;s26;s28;d29;s30;d31;d28s32;s32;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂N₄O₅S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	11.3196
Area:	733.17
Solvation:	-7.00968
Coulombic:	-71.4169

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	502.543
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.99
LogP (Chemaxon):	3.9

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value