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Chemical ID: 5590508

C=CCn1c(nnc1SCC(=O)Nc2c(c3c(s2)CCC3)C(=O)N)c4ccccc4F

Chemical ID:

5590508

Name [?]:

7-[2-[[4-allyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino-6-thiabicyclo[3.3.0]octa-7,9-diene-8-carboxamide

SMILES [?]:

C=CCn1c(nnc1SCC(=O)Nc2c(c3c(s2)CCC3)C(=O)N)c4ccccc4F

InChi [?]:

InChI=1/C21H20FN5O2S2/c1-2-10-27-19(12-6-3-4-8-14(12)22)25-26-21(27)30-11-16(28)24-20-17(18(23)29)13-7-5-9-15(13)31-20/h2-4,6,8H,1,5,7,9-11H2,(H2,23,29)(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,2,27,28,20,26,21,29,19,3,10,25,16,30,17,11,15,22,5,14,8,31,24,13,6,7,4,12,23,9,18/rA:31nCCCNCNNCSCCONCCCCSCCCCONCCCCCCF/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;s16s20;s15;d22;s22;s5;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀FN₅O₂S₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7749
Area:	675.315
Solvation:	-5.10799
Coulombic:	-63.0701

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	457.546
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	3.77
LogP (Chemaxon):	3.5

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value