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Chemical ID: 5983626

CCCCCC(=O)NC(Cc1ccccc1)C(=O)Nc2nnc(s2)c3ccc(cc3)Cl

Chemical ID:

5983626

Name [?]:

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

SMILES [?]:

CCCCCC(=O)NC(Cc1ccccc1)C(=O)Nc2nnc(s2)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H25ClN4O2S/c1-2-3-5-10-20(29)25-19(15-16-8-6-4-7-9-16)21(30)26-23-28-27-22(31-23)17-11-13-18(24)14-12-17/h4,6-9,11-14,19H,2-3,5,10,15H2,1H3,(H,25,29)(H,26,28,30)

InChi Info:

AuxInfo=1/1/N:1,2,3,14,4,13,15,12,16,5,26,30,27,29,10,11,25,28,9,6,17,23,20,31,8,19,22,21,7,18,24/E:(6,7)(8,9)(11,12)(13,14)/rA:31cCCCCCCONCCCCCCCCCONCNNCSCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;d17;s17;s19;d20;s21;d22;s20s23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅ClN₄O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	13.753
Area:	711.93
Solvation:	-4.04529
Coulombic:	-48.6552

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	456.989
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	6.19
LogP (Chemaxon):	5.07

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