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Chemical ID: 5983920

Cc1ccc(cc1)c2nnc(s2)NC(=O)C3CCCN3C(=O)COCc4ccccc4

Chemical ID:

5983920

Name [?]:

1-(2-benzyloxyacetyl)-N-[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]-pyrrolidine-2-carboxamide

SMILES [?]:

Cc1ccc(cc1)c2nnc(s2)NC(=O)C3CCCN3C(=O)COCc4ccccc4

InChi [?]:

InChI=1/C23H24N4O3S/c1-16-9-11-18(12-10-16)22-25-26-23(31-22)24-21(29)19-8-5-13-27(19)20(28)15-30-14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,24,26,29)

InChi Info:

AuxInfo=1/1/N:1,29,28,30,18,27,31,17,3,7,4,6,19,25,23,2,26,5,16,21,14,8,11,13,9,10,20,22,15,24,12/E:(3,4)(6,7)(9,10)(11,12)/rA:31cCCCCCCCCNNCSNCOCCCCNCOCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s18;s16s19;s20;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₄O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	9.76248
Area:	693.809
Solvation:	-7.58276
Coulombic:	-49.9083

Bond Count [?]

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

Chemical Properties

Molecular Weight:	436.528
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.01
LogP (Chemaxon):	3.24

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