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Chemical ID: 5945015

CCCCCc1ccc(cc1)C(=O)N(Cc2nc(cs2)C(=O)OCC)C3CCCCC3

Chemical ID:

5945015

Name [?]:

ethyl 2-[[cyclohexyl-(4-pentylbenzoyl)-amino]methyl]thiazole-4-carboxylate

SMILES [?]:

CCCCCc1ccc(cc1)C(=O)N(Cc2nc(cs2)C(=O)OCC)C3CCCCC3

InChi [?]:

InChI=1/C25H34N2O3S/c1-3-5-7-10-19-13-15-20(16-14-19)24(28)27(21-11-8-6-9-12-21)17-23-26-22(18-31-23)25(29)30-4-2/h13-16,18,21H,3-12,17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,2,24,3,29,4,28,30,5,27,31,7,11,8,10,15,19,6,9,26,18,16,12,21,17,14,13,22,23,20/E:(8,9)(11,12)(13,14)(15,16)/rA:31nCCCCCCCCCCCCONCCNCCSCOOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;s16s19;s18;d21;s21;s23;s24;s14;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₄N₂O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1344
Area:	682.068
Solvation:	-2.91727
Coulombic:	-46.779

Bond Count [?]

All:	33
Single:	26
Double:	7
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	442.615
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.6
LogP (Chemaxon):	5.51

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