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Chemical ID: 6031095

COc1ccc(cc1OC)CCN(Cc2ccc3c(c2)OCO3)Cc4nc(cs4)C(=O)NC5CC5

Chemical ID:

6031095

Name [?]:

2-[[benzo[1,3]dioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-cyclopropyl-thiazole-4-carboxamide

SMILES [?]:

COc1ccc(cc1OC)CCN(Cc2ccc3c(c2)OCO3)Cc4nc(cs4)C(=O)NC5CC5

InChi [?]:

InChI=1/C26H29N3O5S/c1-31-21-7-3-17(11-23(21)32-2)9-10-29(13-18-4-8-22-24(12-18)34-16-33-22)14-25-28-20(15-35-25)26(30)27-19-5-6-19/h3-4,7-8,11-12,15,19H,5-6,9-10,13-14,16H2,1-2H3,(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,10,5,16,34,35,4,17,11,12,7,20,14,24,28,22,6,15,33,27,3,18,8,19,25,30,32,26,13,31,2,9,23,21,29/E:(5,6)/rA:35cCOCCCCCCOCCCNCCCCCCCOCOCCNCCSCONCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s13;s24;d25;s26;d27;s25s28;s27;d30;s30;s32;s33;s33s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉N₃O₅S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	10.5425
Area:	714.635
Solvation:	-7.32334
Coulombic:	-64.5595

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	495.592
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.15
LogP (Chemaxon):	3.22

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