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Chemical ID: 5700551

CCc1ccc(cc1)c2csc(n2)NC(=O)CCCOc3ccc(cc3)C(C)(C)C

Chemical ID:

5700551

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)c2csc(n2)NC(=O)CCCOc3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C25H30N2O2S/c1-5-18-8-10-19(11-9-18)22-17-30-24(26-22)27-23(28)7-6-16-29-21-14-12-20(13-15-21)25(2,3)4/h8-15,17H,5-7,16H2,1-4H3,(H,26,27,28)

InChi Info:

AuxInfo=1/1/N:1,28,29,30,2,18,17,4,8,5,7,23,25,22,26,19,10,3,6,24,21,9,15,12,27,13,14,16,20,11/E:(2,3,4)(8,9)(10,11)(12,13)(14,15)/rA:30nCCCCCCCCCCSCNNCOCCCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;d15;s15;s17;s18;s19;s20;s21;d22;s23;d24;d21s25;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₂O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3686
Area:	702.784
Solvation:	-4.20097
Coulombic:	-35.6986

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	422.584
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.74
LogP (Chemaxon):	7.14

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