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Chemical ID: 5984056

COc1cccc(c1)c2nnc(s2)NC(=O)C3CCCN3C(=O)Cc4ccccc4

Chemical ID:

5984056

Name [?]:

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

SMILES [?]:

COc1cccc(c1)c2nnc(s2)NC(=O)C3CCCN3C(=O)Cc4ccccc4

InChi [?]:

InChI=1/C22H22N4O3S/c1-29-17-10-5-9-16(14-17)21-24-25-22(30-21)23-20(28)18-11-6-12-26(18)19(27)13-15-7-3-2-4-8-15/h2-5,7-10,14,18H,6,11-13H2,1H3,(H,23,25,28)

InChi Info:

AuxInfo=1/1/N:1,28,27,29,5,19,26,30,6,4,18,20,24,8,25,7,3,17,22,15,9,12,14,10,11,21,23,16,2,13/E:(3,4)(7,8)/rA:30cCOCCCCCCCNNCSNCOCCCCNCOCCCCCCC/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;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	9.70601
Area:	656.572
Solvation:	-6.7083
Coulombic:	-48.0373

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	422.501
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.83
LogP (Chemaxon):	2.87

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