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Chemical ID: 6004222

Cc1ccc(cc1)c2nnc(s2)NC(=O)C(C(C)C)NC(=O)c3ccc(cc3)C(C)(C)C

Chemical ID:

6004222

Name [?]:

N-[2-methyl-1-[[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]propyl]-4-tert-butyl-benzamide

SMILES [?]:

Cc1ccc(cc1)c2nnc(s2)NC(=O)C(C(C)C)NC(=O)c3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C25H30N4O2S/c1-15(2)20(26-21(30)17-11-13-19(14-12-17)25(4,5)6)22(31)27-24-29-28-23(32-24)18-9-7-16(3)8-10-18/h7-15,20H,1-6H3,(H,26,30)(H,27,29,31)

InChi Info:

AuxInfo=1/1/N:18,19,1,30,31,32,3,7,4,6,24,28,25,27,17,2,23,5,26,16,21,14,8,11,29,20,13,9,10,22,15,12/E:(1,2)(4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:32cCCCCCCCCNNCSNCOCCCCNCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s17;s16;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₄O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	14.557
Area:	711.561
Solvation:	-3.23203
Coulombic:	-51.2157

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	450.597
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	6.79
LogP (Chemaxon):	5.74

Name Annotations

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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