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Chemical ID: 5992740

Cc1ccccc1C(=O)NC(Cc2ccccc2)C(=O)Nc3nnc(s3)c4ccc5c(c4)OCO5

Chemical ID:

5992740

Name [?]:

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

SMILES [?]:

Cc1ccccc1C(=O)NC(Cc2ccccc2)C(=O)Nc3nnc(s3)c4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C26H22N4O4S/c1-16-7-5-6-10-19(16)23(31)27-20(13-17-8-3-2-4-9-17)24(32)28-26-30-29-25(35-26)18-11-12-21-22(14-18)34-15-33-21/h2-12,14,20H,13,15H2,1H3,(H,27,31)(H,28,30,32)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,4,5,3,14,18,6,28,29,12,32,34,2,13,27,7,11,30,31,8,19,25,22,10,21,24,23,9,20,35,33,26/E:(3,4)(8,9)/rA:35cCCCCCCCCONCCCCCCCCCONCNNCSCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;s12;s13;d14;s15;d16;d13s17;s11;d19;s19;s21;d22;s23;d24;s22s25;s25;s27;d28;s29;d30;d27s31;s31;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂N₄O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	12.1418
Area:	705.162
Solvation:	-5.48729
Coulombic:	-65.3334

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	486.543
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.52
LogP (Chemaxon):	4.62

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

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Chemical Mix	Source	External ID	Descriptor	Value