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Chemical ID: 6031216

CCC(C)NC(=O)c1csc(n1)CN(Cc2ccc(cc2)C)Cc3ccc4c(c3)OCO4

Chemical ID:

6031216

Name [?]:

2-[(benzo[1,3]dioxol-5-ylmethyl-(p-tolylmethyl)amino)methyl]-N-sec-butyl-thiazole-4-carboxamide

SMILES [?]:

CCC(C)NC(=O)c1csc(n1)CN(Cc2ccc(cc2)C)Cc3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C25H29N3O3S/c1-4-18(3)26-25(29)21-15-32-24(27-21)14-28(12-19-7-5-17(2)6-8-19)13-20-9-10-22-23(11-20)31-16-30-22/h5-11,15,18H,4,12-14,16H2,1-3H3,(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,22,4,2,18,20,17,21,25,26,29,15,23,13,9,31,19,3,16,24,8,27,28,11,6,5,12,14,7,32,30,10/E:(5,6)(7,8)/rA:32cCCCCNCOCCSCNCNCCCCCCCCCCCCCCCOCO/rB:s1;s2;s3;s3;s5;d6;s6;d8;s9;s10;s8d11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;d25;s26;d27;d24s28;s28;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₃O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	13.7077
Area:	712.299
Solvation:	-4.09975
Coulombic:	-52.0854

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	451.582
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.56
LogP (Chemaxon):	4.77

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value