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Chemical ID: 5992847

Cc1ccccc1C(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc5c(c4)OCO5

Chemical ID:

5992847

Name [?]:

N-(5-benzo[1,3]dioxol-5-yl-1,3,4-thiadiazol-2-yl)-1-(2-methylbenzoyl)-pyrrolidine-2-carboxamide

SMILES [?]:

Cc1ccccc1C(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C22H20N4O4S/c1-13-5-2-3-6-15(13)21(28)26-10-4-7-16(26)19(27)23-22-25-24-20(31-22)14-8-9-17-18(11-14)30-12-29-17/h2-3,5-6,8-9,11,16H,4,7,10,12H2,1H3,(H,23,25,27)

InChi Info:

AuxInfo=1/1/N:1,4,5,12,3,6,13,24,25,11,28,30,2,23,7,14,26,27,15,21,8,18,17,20,19,10,16,9,31,29,22/rA:31cCCCCCCCCONCCCCCONCNNCSCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;s12;s10s13;s14;d15;s15;s17;d18;s19;d20;s18s21;s21;s23;d24;s25;d26;d23s27;s27;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀N₄O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0385
Area:	647.149
Solvation:	-6.14026
Coulombic:	-58.6132

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	436.485
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.3
LogP (Chemaxon):	3.16

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

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Chemical Mix	Source	External ID	Descriptor	Value