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Chemical ID: 5926879

c1ccc(cc1)COCC(=O)N(CCC(=O)Nc2nnc(s2)c3ccc(cc3)Cl)C4CCCCC4

Chemical ID:

5926879

Name [?]:

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

SMILES [?]:

c1ccc(cc1)COCC(=O)N(CCC(=O)Nc2nnc(s2)c3ccc(cc3)Cl)C4CCCCC4

InChi [?]:

InChI=1/C26H29ClN4O3S/c27-21-13-11-20(12-14-21)25-29-30-26(35-25)28-23(32)15-16-31(22-9-5-2-6-10-22)24(33)18-34-17-19-7-3-1-4-8-19/h1,3-4,7-8,11-14,22H,2,5-6,9-10,15-18H2,(H,28,30,32)

InChi Info:

AuxInfo=1/1/N:1,33,2,6,32,34,3,5,31,35,24,28,25,27,14,13,7,9,4,23,26,30,15,10,21,18,29,17,20,19,12,16,11,8,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:35nCCCCCCCOCCONCCCONCNNCSCCCCCCClCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s14;d15;s15;s17;d18;s19;d20;s18s21;s21;s23;d24;s25;d26;d23s27;s26;s12;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉ClN₄O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3967
Area:	798.198
Solvation:	-6.55829
Coulombic:	-51.0056

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	513.052
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.58
LogP (Chemaxon):	4.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value