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Chemical ID: 6033549

Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)NCc3ccc4c(c3)OCO4)C5CC5

Chemical ID:

6033549

Name [?]:

N-[[4-(benzo[1,3]dioxol-5-ylmethylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]-N-cyclopropyl-4-methyl-benzamide

SMILES [?]:

Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)NCc3ccc4c(c3)OCO4)C5CC5

InChi [?]:

InChI=1/C26H26N4O5S/c1-16-2-5-18(6-3-16)25(33)30(20-7-8-20)13-24(32)29-26-28-19(14-36-26)11-23(31)27-12-17-4-9-21-22(10-17)35-15-34-21/h2-6,9-10,14,20H,7-8,11-13,15H2,1H3,(H,27,31)(H,28,29,32)

InChi Info:

AuxInfo=1/1/N:1,3,7,26,4,6,35,36,27,30,20,24,11,18,32,2,25,5,17,34,28,29,21,12,8,15,23,16,14,10,22,13,9,33,31,19/E:(2,3)(5,6)(7,8)/rA:36nCCCCCCCCONCCONCNCCSCCONCCCCCCCOCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s29;s31;s28s32;s10;s34;s34s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₄O₅S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7609
Area:	757.892
Solvation:	-7.18639
Coulombic:	-78.251

Bond Count [?]

All:	40
Single:	29
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	506.575
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.87
LogP (Chemaxon):	3.27

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