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Chemical ID: 5945711

CCCCCN(Cc1nc(cs1)C(=O)OCC)C(=O)c2ccc(cc2)c3ccccc3

Chemical ID:

5945711

Name [?]:

ethyl 2-[[pentyl-(4-phenylbenzoyl)-amino]methyl]thiazole-4-carboxylate

SMILES [?]:

CCCCCN(Cc1nc(cs1)C(=O)OCC)C(=O)c2ccc(cc2)c3ccccc3

InChi [?]:

InChI=1/C25H28N2O3S/c1-3-5-9-16-27(17-23-26-22(18-31-23)25(29)30-4-2)24(28)21-14-12-20(13-15-21)19-10-7-6-8-11-19/h6-8,10-15,18H,3-5,9,16-17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,17,2,16,3,29,28,30,4,27,31,22,24,21,25,5,7,11,26,23,20,10,8,18,13,9,6,19,14,15,12/E:(7,8)(10,11)(12,13)(14,15)/rA:31nCCCCCNCCNCCSCOOCCCOCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;s8s11;s10;d13;s13;s15;s16;s6;d18;s18;s20;d21;s22;d23;d20s24;s23;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈N₂O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1423
Area:	707.94
Solvation:	-3.55621
Coulombic:	-47.0979

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	436.568
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.03
LogP (Chemaxon):	5.16

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

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

Chemical Mix	Source	External ID	Descriptor	Value