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Chemical ID: 5926695

CC(c1ccccc1)N(CCC(=O)Nc2nnc(s2)c3ccccc3)C(=O)c4ccc5c(c4)OCO5

Chemical ID:

5926695

Name [?]:

N-(1-phenylethyl)-N-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]benzo[1,3]dioxole-5-carboxamide

SMILES [?]:

CC(c1ccccc1)N(CCC(=O)Nc2nnc(s2)c3ccccc3)C(=O)c4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C27H24N4O4S/c1-18(19-8-4-2-5-9-19)31(26(33)21-12-13-22-23(16-21)35-17-34-22)15-14-24(32)28-27-30-29-25(36-27)20-10-6-3-7-11-20/h2-13,16,18H,14-15,17H2,1H3,(H,28,30,32)

InChi Info:

AuxInfo=1/1/N:1,6,23,5,7,22,24,4,8,21,25,29,30,11,10,33,35,2,3,20,28,31,32,12,18,26,15,14,17,16,9,13,27,36,34,19/E:(4,5)(6,7)(8,9)(10,11)/rA:36cCCCCCCCCNCCCONCNNCSCCCCCCCOCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s9;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄N₄O₄S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	12.8385
Area:	733.453
Solvation:	-5.49781
Coulombic:	-60.6871

Bond Count [?]

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

Chemical Properties

Molecular Weight:	500.57
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.64
LogP (Chemaxon):	4.54

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