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Chemical ID: 6004429

CCC(c1ccccc1)C(=O)NC(C)C(=O)Nc2nnc(s2)c3ccc(cc3)C

Chemical ID:

6004429

Name [?]:

2-phenyl-N-[1-[[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]butanamide

SMILES [?]:

CCC(c1ccccc1)C(=O)NC(C)C(=O)Nc2nnc(s2)c3ccc(cc3)C

InChi [?]:

InChI=1/C22H24N4O2S/c1-4-18(16-8-6-5-7-9-16)20(28)23-15(3)19(27)24-22-26-25-21(29-22)17-12-10-14(2)11-13-17/h5-13,15,18H,4H2,1-3H3,(H,23,28)(H,24,26,27)

InChi Info:

AuxInfo=1/1/N:1,29,14,2,7,6,8,5,9,25,27,24,28,26,13,4,23,3,15,10,21,18,12,17,20,19,16,11,22/E:(6,7)(8,9)(10,11)(12,13)/rA:29cCCCCCCCCCCONCCCONCNNCSCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;s13;d15;s15;s17;d18;s19;d20;s18s21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	12.7975
Area:	664.594
Solvation:	-3.81734
Coulombic:	-49.0692

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	408.518
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.91
LogP (Chemaxon):	4.32

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