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Chemical ID: 5926946

c1ccc(cc1)c2nnc(s2)NC(=O)CCN(C3CCCCC3)C(=O)c4ccc5c(c4)OCO5

Chemical ID:

5926946

Name [?]:

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

SMILES [?]:

c1ccc(cc1)c2nnc(s2)NC(=O)CCN(C3CCCCC3)C(=O)c4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C25H26N4O4S/c30-22(26-25-28-27-23(34-25)17-7-3-1-4-8-17)13-14-29(19-9-5-2-6-10-19)24(31)18-11-12-20-21(15-18)33-16-32-20/h1,3-4,7-8,11-12,15,19H,2,5-6,9-10,13-14,16H2,(H,26,28,30)

InChi Info:

AuxInfo=1/1/N:1,21,2,6,20,22,3,5,19,23,27,28,15,16,31,33,4,26,18,29,30,13,7,24,10,12,8,9,17,14,25,34,32,11/E:(3,4)(5,6)(7,8)(9,10)/rA:34nCCCCCCCNNCSNCOCCNCCCCCCCOCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s10;s12;d13;s13;s15;s16;s17;s18;s19;s20;s21;s18s22;s17;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₆N₄O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7848
Area:	725.869
Solvation:	-5.36194
Coulombic:	-59.3698

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	478.565
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.24
LogP (Chemaxon):	3.94

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