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Chemical ID: 6010476

CC(C(=O)Nc1nnc(s1)c2cccc(c2)OC)NC(=O)Cc3ccc(cc3)OC

Chemical ID:

6010476

Name [?]:

2-[2-(4-methoxyphenyl)acetyl]amino-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-propanamide

SMILES [?]:

CC(C(=O)Nc1nnc(s1)c2cccc(c2)OC)NC(=O)Cc3ccc(cc3)OC

InChi [?]:

InChI=1/C21H22N4O4S/c1-13(22-18(26)11-14-7-9-16(28-2)10-8-14)19(27)23-21-25-24-20(30-21)15-5-4-6-17(12-15)29-3/h4-10,12-13H,11H2,1-3H3,(H,22,26)(H,23,25,27)

InChi Info:

AuxInfo=1/1/N:1,30,18,13,12,14,24,28,25,27,22,16,2,23,11,26,15,20,3,9,6,19,5,8,7,21,4,29,17,10/E:(7,8)(9,10)/rA:30cCCCONCNNCSCCCCCCOCNCOCCCCCCCOC/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s15;s17;s2;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.1118
Area:	678.987
Solvation:	-6.8629
Coulombic:	-60.1219

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	426.49
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.52
LogP (Chemaxon):	2.39

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