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Chemical ID: 5992862

c1cc2c(cc1c3nnc(s3)NC(=O)C4CCCN4C(=O)C5CCCC5)OCO2

Chemical ID:

5992862

Name [?]:

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

SMILES [?]:

c1cc2c(cc1c3nnc(s3)NC(=O)C4CCCN4C(=O)C5CCCC5)OCO2

InChi [?]:

InChI=1/C20H22N4O4S/c25-17(14-6-3-9-24(14)19(26)12-4-1-2-5-12)21-20-23-22-18(29-20)13-7-8-15-16(10-13)28-11-27-15/h7-8,10,12,14H,1-6,9,11H2,(H,21,23,25)

InChi Info:

AuxInfo=1/1/N:24,25,17,23,26,16,1,2,18,5,28,22,6,15,3,4,13,7,20,10,12,8,9,19,14,21,29,27,11/E:(1,2)(4,5)/rA:29cCCCCCCCNNCSNCOCCCCNCOCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;s12;d13;s13;s15;s16;s17;s15s18;s19;d20;s20;s22;s23;s24;s22s25;s4;s27;s3s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₄O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	9.49431
Area:	624.276
Solvation:	-6.11259
Coulombic:	-56.2869

Bond Count [?]

All:	33
Single:	26
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	414.479
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.49
LogP (Chemaxon):	2.44

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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