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Chemical ID: 4153833

CCOc1ccc(cc1)c2csc(n2)NC(=O)CCCOc3ccc(cc3)C(C)(C)C

Chemical ID:

4153833

Name [?]:

N-[4-(4-ethoxyphenyl)thiazol-2-yl]-4-(4-tert-butylphenoxy)-butanamide

SMILES [?]:

CCOc1ccc(cc1)c2csc(n2)NC(=O)CCCOc3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C25H30N2O3S/c1-5-29-20-12-8-18(9-13-20)22-17-31-24(26-22)27-23(28)7-6-16-30-21-14-10-19(11-15-21)25(2,3)4/h8-15,17H,5-7,16H2,1-4H3,(H,26,27,28)

InChi Info:

AuxInfo=1/1/N:1,29,30,31,2,19,18,6,8,24,26,5,9,23,27,20,11,7,25,4,22,10,16,13,28,14,15,17,3,21,12/E:(2,3,4)(8,9)(10,11)(12,13)(14,15)/rA:31nCCOCCCCCCCCSCNNCOCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s13;s15;d16;s16;s18;s19;s20;s21;s22;d23;s24;d25;d22s26;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₂O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5085
Area:	719.156
Solvation:	-5.47036
Coulombic:	-41.9742

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	438.583
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.18
LogP (Chemaxon):	6.37

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