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Chemical ID: 5984533

CCc1ccc(cc1)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4cccc(c4)OC

Chemical ID:

5984533

Name [?]:

N-(4-ethylphenyl)-N'-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-pyrrolidine-1,2-dicarboxamide

SMILES [?]:

CCc1ccc(cc1)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4cccc(c4)OC

InChi [?]:

InChI=1/C23H25N5O3S/c1-3-15-9-11-17(12-10-15)24-23(30)28-13-5-8-19(28)20(29)25-22-27-26-21(32-22)16-6-4-7-18(14-16)31-2/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3,(H,24,30)(H,25,27,29)

InChi Info:

AuxInfo=1/1/N:1,32,2,27,14,26,28,15,4,8,5,7,13,30,3,25,6,29,16,17,23,20,10,9,19,22,21,12,18,11,31,24/E:(9,10)(11,12)/rA:32cCCCCCCCCNCONCCCCCONCNNCSCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s12s15;s16;d17;s17;s19;d20;s21;d22;s20s23;s23;s25;d26;s27;d28;d25s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₅O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.3255
Area:	699.176
Solvation:	-6.15388
Coulombic:	-62.4001

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	451.543
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.41
LogP (Chemaxon):	4.02

Name Annotations

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

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