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Chemical ID: 5939948

CCCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)c3csc(n3)NCC

Chemical ID:

5939948

Name [?]:

N-[4-(2-ethylaminothiazol-4-yl)phenyl]-4-hexyl-benzamide

SMILES [?]:

CCCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)c3csc(n3)NCC

InChi [?]:

InChI=1/C24H29N3OS/c1-3-5-6-7-8-18-9-11-20(12-10-18)23(28)26-21-15-13-19(14-16-21)22-17-29-24(27-22)25-4-2/h9-17H,3-8H2,1-2H3,(H,25,27)(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,29,2,28,3,4,5,6,8,12,9,11,18,20,17,21,23,7,19,10,16,22,13,25,27,15,26,14,24/E:(9,10)(11,12)(13,14)(15,16)/rA:29nCCCCCCCCCCCCCONCCCCCCCCSCNNCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;d22;s23;s24;s22d25;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₃OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	15.0354
Area:	703.886
Solvation:	-2.56176
Coulombic:	-42.74

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	407.573
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	7.07
LogP (Chemaxon):	6.81

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