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Chemical ID: 5926866

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

Chemical ID:

5926866

Name [?]:

N-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-N-cyclohexyl-4-tert-butyl-benzamide

SMILES [?]:

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

InChi [?]:

InChI=1/C28H33ClN4O2S/c1-28(2,3)21-13-9-20(10-14-21)26(35)33(23-7-5-4-6-8-23)18-17-24(34)30-27-32-31-25(36-27)19-11-15-22(29)16-12-19/h9-16,23H,4-8,17-18H2,1-3H3,(H,30,32,34)

InChi Info:

AuxInfo=1/1/N:1,3,4,34,33,35,32,36,7,9,25,29,6,10,26,28,15,14,24,8,5,27,31,16,22,11,19,2,30,18,21,20,13,17,12,23/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:36nCCCCCCCCCCCONCCCONCNNCSCCCCCCClCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;d16;s16;s18;d19;s20;d21;s19s22;s22;s24;d25;s26;d27;d24s28;s27;s13;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₃ClN₄O₂S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	16.0405
Area:	791.608
Solvation:	-3.74974
Coulombic:	-45.6157

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	525.106
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.92
LogP (Chemaxon):	6.4

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