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Chemical ID: 4553219

Cn1c(nnc1SCC(=O)N2CCN(CC2)c3ccccc3)c4ccc(cc4)NC(=O)c5ccc(cc5)F

Chemical ID:

4553219

Name [?]:

4-fluoro-N-[4-[4-methyl-5-[(4-phenylpiperazin-1-yl)carbonylmethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-benzamide

SMILES [?]:

Cn1c(nnc1SCC(=O)N2CCN(CC2)c3ccccc3)c4ccc(cc4)NC(=O)c5ccc(cc5)F

InChi [?]:

InChI=1/C28H27FN6O2S/c1-33-26(20-9-13-23(14-10-20)30-27(37)21-7-11-22(29)12-8-21)31-32-28(33)38-19-25(36)35-17-15-34(16-18-35)24-5-3-2-4-6-24/h2-14H,15-19H2,1H3,(H,30,37)

InChi Info:

AuxInfo=1/1/N:1,20,19,21,18,22,33,37,24,28,34,36,25,27,13,15,12,16,8,23,32,35,26,17,9,3,30,6,38,29,4,5,2,14,11,10,31,7/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:38nCNCNNCSCCONCCNCCCCCCCCCCCCCCNCOCCCCCCF/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s3;s23;d24;s25;d26;d23s27;s26;s29;d30;s30;s32;d33;s34;d35;d32s36;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇FN₆O₂S
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7874
Area:	782.707
Solvation:	-5.78032
Coulombic:	-60.5577

Bond Count [?]

All:	42
Single:	29
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	530.618
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.05
LogP (Chemaxon):	4.54

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