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Chemical ID: 5984169

CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)Cl)NC(=O)COCc3ccccc3

Chemical ID:

5984169

Name [?]:

2-(2-benzyloxyacetyl)amino-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-pentanamide

SMILES [?]:

CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)Cl)NC(=O)COCc3ccccc3

InChi [?]:

InChI=1/C23H25ClN4O3S/c1-3-15(2)20(25-19(29)14-31-13-16-8-5-4-6-9-16)21(30)26-23-28-27-22(32-23)17-10-7-11-18(24)12-17/h4-12,15,20H,3,13-14H2,1-2H3,(H,25,29)(H,26,28,30)

InChi Info:

AuxInfo=1/1/N:1,4,2,30,29,31,16,28,32,15,17,19,26,24,3,27,14,18,22,5,6,12,9,20,21,8,11,10,23,7,25,13/E:(5,6)(8,9)/rA:32cCCCCCCONCNNCSCCCCCCClNCOCOCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s5;s21;d22;s22;s24;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅ClN₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	12.6299
Area:	745.612
Solvation:	-6.01043
Coulombic:	-57.3477

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	472.988
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.2
LogP (Chemaxon):	4.33

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