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Chemical ID: 5984070

COc1cccc(c1)c2nnc(s2)NC(=O)C3CCCN3C(=O)c4ccccc4F

Chemical ID:

5984070

Name [?]:

1-(2-fluorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-pyrrolidine-2-carboxamide

SMILES [?]:

COc1cccc(c1)c2nnc(s2)NC(=O)C3CCCN3C(=O)c4ccccc4F

InChi [?]:

InChI=1/C21H19FN4O3S/c1-29-14-7-4-6-13(12-14)19-24-25-21(30-19)23-18(27)17-10-5-11-26(17)20(28)15-8-2-3-9-16(15)22/h2-4,6-9,12,17H,5,10-11H2,1H3,(H,23,25,27)

InChi Info:

AuxInfo=1/1/N:1,26,27,5,19,6,4,25,28,18,20,8,7,3,24,29,17,15,9,22,12,30,14,10,11,21,16,23,2,13/rA:30cCOCCCCCCCNNCSNCOCCCCNCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s9s12;s12;s14;d15;s15;s17;s18;s19;s17s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉FN₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	8.5786
Area:	632.935
Solvation:	-7.24477
Coulombic:	-52.547

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	426.465
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.18
LogP (Chemaxon):	2.9

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