ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6004512

CC(C(=O)Nc1nnc(s1)c2ccc(cc2)OC)NC(=O)c3ccc4c(c3)OCO4

Chemical ID:

6004512

Name [?]:

N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]benzo[1,3]dioxole-5-carboxamide

SMILES [?]:

CC(C(=O)Nc1nnc(s1)c2ccc(cc2)OC)NC(=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C20H18N4O5S/c1-11(21-18(26)13-5-8-15-16(9-13)29-10-28-15)17(25)22-20-24-23-19(30-20)12-3-6-14(27-2)7-4-12/h3-9,11H,10H2,1-2H3,(H,21,26)(H,22,24,25)

InChi Info:

AuxInfo=1/1/N:1,18,12,16,23,13,15,24,27,29,2,11,22,14,25,26,3,20,9,6,19,5,8,7,4,21,17,30,28,10/E:(3,4)(6,7)/rA:30cCCCONCNNCSCCCCCCOCNCOCCCCCCOCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s14;s17;s2;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈N₄O₅S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0129
Area:	655.955
Solvation:	-6.38596
Coulombic:	-70.1702

Bond Count [?]

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

Chemical Properties

Molecular Weight:	426.447
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.55
LogP (Chemaxon):	2.21

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