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Chemical ID: 4126136

CC(=O)Nc1ccc(cc1)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCc5c4cccc5

Chemical ID:

4126136

Name [?]:

N-[(4-acetamidophenyl)methyleneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide

SMILES [?]:

CC(=O)Nc1ccc(cc1)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCc5c4cccc5

InChi [?]:

InChI=1/C24H24N10O3/c1-15(35)27-18-10-8-16(9-11-18)13-26-29-24(36)21-20(34(32-28-21)23-22(25)30-37-31-23)14-33-12-4-6-17-5-2-3-7-19(17)33/h2-3,5,7-11,13H,4,6,12,14H2,1H3,(H2,25,30)(H,27,35)(H,29,36)

InChi Info:

AuxInfo=1/1/N:1,36,35,30,37,31,34,7,9,6,10,29,11,27,2,8,32,5,33,17,16,22,21,14,26,12,4,20,13,23,25,19,28,18,3,15,24/E:(8,9)(10,11)/rA:37cCCONCCCCCCCNNCOCCNNNCCNONNCNCCCCCCCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;d16;s17;s18;s16d19;s18;s21;d22;s23;d21s24;s22;s17;s27;s28;s29;s30;s31;s28s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₄N₁₀O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.6409
Area:	719.814
Solvation:	-5.35446
Coulombic:	-71.5781

Bond Count [?]

All:	41
Single:	28
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	500.513
H-Bond Donors:	4
H-Bond Acceptors:	7
XLogP:	3.76
LogP (Chemaxon):	2.91

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value