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Chemical ID: 5983552

Cc1ccc(cc1)C(=O)NC(Cc2ccccc2)C(=O)Nc3nnc(s3)c4ccccc4

Chemical ID:

5983552

Name [?]:

4-methyl-N-[2-phenyl-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]-benzamide

SMILES [?]:

Cc1ccc(cc1)C(=O)NC(Cc2ccccc2)C(=O)Nc3nnc(s3)c4ccccc4

InChi [?]:

InChI=1/C25H22N4O2S/c1-17-12-14-19(15-13-17)22(30)26-21(16-18-8-4-2-5-9-18)23(31)27-25-29-28-24(32-25)20-10-6-3-7-11-20/h2-15,21H,16H2,1H3,(H,26,30)(H,27,29,31)

InChi Info:

AuxInfo=1/1/N:1,16,30,15,17,29,31,14,18,28,32,3,7,4,6,12,2,13,5,27,11,8,19,25,22,10,21,24,23,9,20,26/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:32cCCCCCCCCONCCCCCCCCCONCNNCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s13;d14;s15;d16;d13s17;s11;d19;s19;s21;d22;s23;d24;s22s25;s25;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₄O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	13.018
Area:	678.651
Solvation:	-3.94826
Coulombic:	-50.7888

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	442.534
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.76
LogP (Chemaxon):	4.93

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