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Chemical ID: 5992798

CCC(C)C(C(=O)Nc1nnc(s1)c2ccc3c(c2)OCO3)NC(=O)c4ccc(cc4)C(C)(C)C

Chemical ID:

5992798

Name [?]:

N-[1-[(5-benzo[1,3]dioxol-5-yl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-butyl]-4-tert-butyl-benzamide

SMILES [?]:

CCC(C)C(C(=O)Nc1nnc(s1)c2ccc3c(c2)OCO3)NC(=O)c4ccc(cc4)C(C)(C)C

InChi [?]:

InChI=1/C26H30N4O4S/c1-6-15(2)21(27-22(31)16-7-10-18(11-8-16)26(3,4)5)23(32)28-25-30-29-24(35-25)17-9-12-19-20(13-17)34-14-33-19/h7-13,15,21H,6,14H2,1-5H3,(H,27,31)(H,28,30,32)

InChi Info:

AuxInfo=1/1/N:1,4,33,34,35,2,27,31,15,28,30,16,19,21,3,26,14,29,17,18,5,24,6,12,9,32,23,8,11,10,25,7,22,20,13/E:(3,4,5)(7,8)(10,11)/rA:35cCCCCCCONCNNCSCCCCCCOCONCOCCCCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s5;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀N₄O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	2

ZAP Information [?]

Total:	13.8551
Area:	748.487
Solvation:	-4.85704
Coulombic:	-66.1247

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	494.607
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	6.68
LogP (Chemaxon):	5.36

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