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Chemical ID: 4504608

Cc1csc(n1)NC(=O)CSc2nnc(n2CC=C)CCNC(=O)c3ccccc3F

Chemical ID:

4504608

Name [?]:

N-[2-[4-allyl-5-[(4-methylthiazol-2-yl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluoro-benzamide

SMILES [?]:

Cc1csc(n1)NC(=O)CSc2nnc(n2CC=C)CCNC(=O)c3ccccc3F

InChi [?]:

InChI=1/C20H21FN6O2S2/c1-3-10-27-16(8-9-22-18(29)14-6-4-5-7-15(14)21)25-26-20(27)31-12-17(28)24-19-23-13(2)11-30-19/h3-7,11H,1,8-10,12H2,2H3,(H,22,29)(H,23,24,28)

InChi Info:

AuxInfo=1/1/N:19,1,18,27,28,26,29,20,21,17,3,10,2,25,30,15,8,23,5,12,31,22,6,7,14,13,16,9,24,4,11/rA:31nCCCSCNNCOCSCNNCNCCCCCNCOCCCCCCF/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s17;d18;s15;s20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁FN₆O₂S₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4115
Area:	701.926
Solvation:	-6.13669
Coulombic:	-61.9623

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	460.55
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.76
LogP (Chemaxon):	2.43

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