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Chemical ID: 4469276

CC1=C(C(n2c(nc(n2)SCc3ccccc3)N1)c4cccc(c4)O)C(=O)Nc5cccnc5

Chemical ID:

4469276

Name [?]:

8-benzylsulfanyl-2-(3-hydroxyphenyl)-4-methyl-N-(3-pyridyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxamide

SMILES [?]:

CC1=C(C(n2c(nc(n2)SCc3ccccc3)N1)c4cccc(c4)O)C(=O)Nc5cccnc5

InChi [?]:

InChI=1/C25H22N6O2S/c1-16-21(23(33)28-19-10-6-12-26-14-19)22(18-9-5-11-20(32)13-18)31-24(27-16)29-25(30-31)34-15-17-7-3-2-4-8-17/h2-14,22,32H,15H2,1H3,(H,28,33)(H,27,29,30)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,21,31,13,17,20,30,22,32,24,34,11,2,12,19,29,23,3,4,26,6,8,33,18,28,7,9,5,25,27,10/E:(3,4)(7,8)/rA:34cCCCCNCNCNSCCCCCCCNCCCCCCOCONCCCCNC/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s2s6;s4;s19;d20;s21;d22;d19s23;s23;s3;d26;s26;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₆O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	12.9044
Area:	693.542
Solvation:	-4.4342
Coulombic:	-68.6109

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	470.547
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	3.71
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