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Chemical ID: 4126153

Cc1cc(c(s1)C)C(=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCc5c4cccc5)C

Chemical ID:

4126153

Name [?]:

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

SMILES [?]:

Cc1cc(c(s1)C)C(=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCc5c4cccc5)C

InChi [?]:

InChI=1/C23H25N9O2S/c1-13-11-17(15(3)35-13)14(2)25-27-23(33)20-19(32(30-26-20)22-21(24)28-34-29-22)12-31-10-6-8-16-7-4-5-9-18(16)31/h4-5,7,9,11H,6,8,10,12H2,1-3H3,(H2,24,28)(H,27,33)

InChi Info:

AuxInfo=1/1/N:1,35,7,33,32,27,34,28,31,26,3,24,2,8,5,29,4,30,14,13,19,18,11,23,9,17,10,20,22,16,25,15,12,21,6/rA:35cCCCCCSCCNNCOCCNNNCCNONNCNCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s4;w8;s9;s10;d11;s11;d13;s14;s15;s13d16;s15;s18;d19;s20;d18s21;s19;s14;s24;s25;s26;s27;s28;s25s29;d30;s31;d32;d29s33;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₉O₂S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	13.8827
Area:	709.591
Solvation:	-3.85707
Coulombic:	-53.189

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	491.57
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	3.7
LogP (Chemaxon):	2.88

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