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Chemical ID: 6000094

COc1cc(cc(c1)OC)C(=O)N(CC=C)CC(=O)N2CCCCC2c3nc(no3)c4cccc(c4)Cl

Chemical ID:

6000094

Name [?]:

N-allyl-N-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]-3,5-dimethoxy-benzamide

SMILES [?]:

COc1cc(cc(c1)OC)C(=O)N(CC=C)CC(=O)N2CCCCC2c3nc(no3)c4cccc(c4)Cl

InChi [?]:

InChI=1/C27H29ClN4O5/c1-4-11-31(27(34)19-14-21(35-2)16-22(15-19)36-3)17-24(33)32-12-6-5-10-23(32)26-29-25(30-37-26)18-8-7-9-20(28)13-18/h4,7-9,13-16,23H,1,5-6,10-12,17H2,2-3H3

InChi Info:

AuxInfo=1/0/N:16,1,10,15,23,22,33,32,34,24,14,21,36,4,6,8,17,31,5,35,3,7,25,18,28,26,11,37,27,29,13,20,19,12,2,9,30/E:(2,3)(14,15)(21,22)(35,36)/rA:37cCOCCCCCCOCCONCCCCCONCCCCCCNCNOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;d11;s11;s13;s14;d15;s13;s17;d18;s18;s20;s21;s22;s23;s20s24;s25;d26;s27;d28;s26s29;s28;s31;d32;s33;d34;d31s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₉ClN₄O₅
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.0494
Area:	755.517
Solvation:	-6.83852
Coulombic:	-61.1165

Bond Count [?]

All:	40
Single:	29
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	524.996
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.77
LogP (Chemaxon):	3.81

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